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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -170.847607 |
| Energy at 298.15K | -170.854170 |
| HF Energy | -170.155021 |
| Nuclear repulsion energy | 82.488270 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A | 3857 | 3857 | 29.69 | |||
| 2 | A | 3651 | 3651 | 7.60 | |||
| 3 | A | 3552 | 3552 | 2.90 | |||
| 4 | A | 3178 | 3178 | 21.06 | |||
| 5 | A | 3095 | 3095 | 45.45 | |||
| 6 | A | 1672 | 1672 | 27.09 | |||
| 7 | A | 1529 | 1529 | 0.05 | |||
| 8 | A | 1440 | 1440 | 29.79 | |||
| 9 | A | 1405 | 1405 | 1.22 | |||
| 10 | A | 1382 | 1382 | 6.43 | |||
| 11 | A | 1179 | 1179 | 35.91 | |||
| 12 | A | 1125 | 1125 | 26.65 | |||
| 13 | A | 1026 | 1026 | 224.70 | |||
| 14 | A | 921 | 921 | 3.85 | |||
| 15 | A | 824 | 824 | 149.98 | |||
| 16 | A | 483 | 483 | 48.83 | |||
| 17 | A | 396 | 396 | 87.62 | |||
| 18 | A | 283 | 283 | 73.35 |
| A | B | C |
|---|---|---|
| 1.29658 | 0.32085 | 0.28832 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.222 | -0.159 | -0.021 |
| C2 | -0.029 | 0.535 | 0.048 |
| O3 | -1.198 | -0.262 | -0.115 |
| H4 | 1.274 | -0.708 | -0.866 |
| H5 | 1.342 | -0.785 | 0.762 |
| H6 | -0.065 | 1.074 | 0.992 |
| H7 | -0.076 | 1.252 | -0.763 |
| H8 | -1.271 | -0.835 | 0.652 |
| N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 1.4331 | 2.4246 | 1.0095 | 1.0092 | 2.0507 | 2.0558 | 2.6692 | C2 | 1.4331 | 1.4244 | 2.0204 | 2.0333 | 1.0879 | 1.0832 | 1.9454 | O3 | 2.4246 | 1.4244 | 2.6223 | 2.7380 | 2.0727 | 1.9930 | 0.9600 | H4 | 1.0095 | 2.0204 | 2.6223 | 1.6312 | 2.9028 | 2.3822 | 2.9658 | H5 | 1.0092 | 2.0333 | 2.7380 | 1.6312 | 2.3432 | 2.9127 | 2.6158 | H6 | 2.0507 | 1.0879 | 2.0727 | 2.9028 | 2.3432 | 1.7647 | 2.2839 | H7 | 2.0558 | 1.0832 | 1.9930 | 2.3822 | 2.9127 | 1.7647 | 2.7903 | H8 | 2.6692 | 1.9454 | 0.9600 | 2.9658 | 2.6158 | 2.2839 | 2.7903 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | O3 | 116.097 | N1 | C2 | H6 | 108.085 | |
| N1 | C2 | H7 | 108.774 | C2 | N1 | H4 | 110.410 | |
| C2 | N1 | H5 | 111.539 | C2 | O3 | H8 | 107.755 | |
| O3 | C2 | H6 | 110.462 | O3 | C2 | H7 | 104.446 | |
| H4 | N1 | H5 | 107.807 | H6 | C2 | H7 | 108.744 |