NF3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C5 | doub | 1.21Å | 1.25Å | |
| C5 | O2 | sing | 1.35Å | 1.26Å | |
| C5 | C4 | sing | 1.48Å | 1.49Å | |
| C4 | C3 | doub | 1.34Å | 1.34Å | |
| C3 | C2 | sing | 1.48Å | 1.47Å | |
| O1 | C2 | doub | 1.21Å | 1.21Å | |
| C2 | O | sing | 1.35Å | 1.34Å | |
| O | C1 | sing | 1.45Å | 1.46Å | |
| C1 | C | sing | 1.53Å | 1.48Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| O2 | H8 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C5 | O2 | 123.3° | 120.0° |
| O3 | C5 | C4 | 117.6° | 120.0° |
| O2 | C5 | C4 | 119.1° | 120.0° |
| C5 | O2 | H8 | 109.5° | 117.0° |
| C5 | C4 | C3 | 135.9° | 120.0° |
| C5 | C4 | H7 | 112.1° | 120.0° |
| C4 | C3 | C2 | 125.3° | 120.0° |
| C4 | C3 | H6 | 117.4° | 120.0° |
| C3 | C4 | H7 | 112.1° | 120.0° |
| C3 | C2 | O1 | 125.9° | 120.0° |
| C3 | C2 | O | 111.3° | 120.0° |
| C2 | C3 | H6 | 117.3° | 120.0° |
| O1 | C2 | O | 122.8° | 120.0° |
| C2 | O | C1 | 116.3° | 117.0° |
| O | C1 | C | 108.4° | 109.5° |
| O | C1 | H4 | 109.7° | 109.5° |
| O | C1 | H5 | 109.7° | 109.5° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H3 | 109.5° | 109.4° |
| C | C1 | H4 | 109.7° | 109.5° |
| C | C1 | H5 | 109.7° | 109.4° |
| H1 | C | H2 | 109.5° | 109.5° |
| H1 | C | H3 | 109.4° | 109.5° |
| H2 | C | H3 | 109.4° | 109.5° |
| H4 | C1 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C5 | O2 | C4 | 180.0° | 179.9° |
| O3 | C5 | C4 | C3 | 179.9° | 8.4° |
| O3 | C5 | C4 | H7 | 0.1° | 171.6° |
| O3 | C5 | O2 | H8 | 0.0° | 0.1° |
| O2 | C5 | C4 | C3 | 0.1° | 171.5° |
| O2 | C5 | C4 | H7 | 179.9° | 8.5° |
| C5 | C4 | C3 | H7 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.1° | 30.6° |
| C5 | C4 | C3 | H6 | 179.9° | 149.3° |
| C4 | C5 | O2 | H8 | 179.9° | 180.0° |
| C4 | C3 | C2 | H6 | 180.0° | 180.0° |
| C4 | C3 | C2 | O1 | 0.0° | 6.0° |
| C4 | C3 | C2 | O | 179.9° | 174.0° |
| C3 | C2 | O1 | O | 179.9° | 180.0° |
| C3 | C2 | O | C1 | 168.1° | 180.0° |
| C2 | C3 | C4 | H7 | 179.9° | 149.4° |
| O1 | C2 | O | C1 | 12.0° | 0.0° |
| O1 | C2 | C3 | H6 | 180.0° | 174.0° |
| C2 | O | C1 | C | 82.4° | 180.0° |
| C2 | O | C1 | H4 | 37.5° | 60.0° |
| C2 | O | C1 | H5 | 157.8° | 60.0° |
| O | C2 | C3 | H6 | 0.1° | 6.0° |
| O | C1 | C | H4 | 119.9° | 120.0° |
| O | C1 | C | H5 | 119.8° | 120.0° |
| O | C1 | C | H1 | 180.0° | 60.0° |
| O | C1 | C | H2 | 60.0° | 180.0° |
| O | C1 | C | H3 | 60.0° | 60.0° |
| O | C1 | H4 | H5 | 120.5° | 120.0° |
| C1 | C | H1 | H2 | 120.0° | 120.0° |
| C1 | C | H1 | H3 | 120.0° | 120.0° |
| C1 | C | H2 | H3 | 120.0° | 120.0° |
| C | C1 | H4 | H5 | 120.5° | 120.0° |
| H1 | C | H2 | H3 | 119.9° | 120.0° |
| H1 | C | C1 | H4 | 60.1° | 180.0° |
| H1 | C | C1 | H5 | 60.2° | 60.0° |
| H2 | C | C1 | H4 | 179.8° | 60.0° |
| H2 | C | C1 | H5 | 59.9° | 60.0° |
| H3 | C | C1 | H4 | 59.8° | 60.0° |
| H3 | C | C1 | H5 | 179.8° | 180.0° |
| H6 | C3 | C4 | H7 | 0.1° | 30.6° |
