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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 | C3V | 2A1 |
| hartrees | |
|---|---|
| Energy at 0K | -96.163489 |
| Energy at 298.15K | -96.170644 |
| HF Energy | -95.715494 |
| Nuclear repulsion energy | 47.662275 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1 | 3111 | 2939 | 56.60 | |||
| 2 | A1 | 2926 | 2764 | 30.59 | |||
| 3 | A1 | 1396 | 1319 | 46.22 | |||
| 4 | A1 | 1289 | 1218 | 263.90 | |||
| 5 | A1 | 965 | 912 | 48.28 | |||
| 6 | A2 | 293 | 277 | 0.00 | |||
| 7 | E | 3209 | 3032 | 3.62 | |||
| 7 | E | 3209 | 3032 | 3.62 | |||
| 8 | E | 2648 | 2501 | 2266.62 | |||
| 8 | E | 2648 | 2501 | 2266.62 | |||
| 9 | E | 1509 | 1425 | 0.51 | |||
| 9 | E | 1509 | 1425 | 0.50 | |||
| 10 | E | 1430 | 1351 | 0.38 | |||
| 10 | E | 1430 | 1351 | 0.38 | |||
| 11 | E | 1243 | 1175 | 18.98 | |||
| 11 | E | 1243 | 1175 | 18.99 | |||
| 12 | E | 876 | 827 | 84.16 | |||
| 12 | E | 876 | 827 | 84.16 |
| A | B | C |
|---|---|---|
| 2.74605 | 0.67698 | 0.67698 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -0.794 |
| N2 | 0.000 | 0.000 | 0.703 |
| H3 | 0.000 | -1.032 | -1.128 |
| H4 | -0.894 | 0.516 | -1.128 |
| H5 | 0.894 | 0.516 | -1.128 |
| H6 | 0.000 | 0.983 | 1.075 |
| H7 | -0.851 | -0.491 | 1.075 |
| H8 | 0.851 | -0.491 | 1.075 |
| C1 | N2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.4971 | 1.0845 | 1.0845 | 1.0845 | 2.1121 | 2.1121 | 2.1121 | N2 | 1.4971 | 2.1019 | 2.1019 | 2.1019 | 1.0510 | 1.0510 | 1.0510 | H3 | 1.0845 | 2.1019 | 1.7871 | 1.7871 | 2.9856 | 2.4232 | 2.4232 | H4 | 1.0845 | 2.1019 | 1.7871 | 1.7871 | 2.4232 | 2.4232 | 2.9856 | H5 | 1.0845 | 2.1019 | 1.7871 | 1.7871 | 2.4232 | 2.9856 | 2.4232 | H6 | 2.1121 | 1.0510 | 2.9856 | 2.4232 | 2.4232 | 1.7022 | 1.7022 | H7 | 2.1121 | 1.0510 | 2.4232 | 2.4232 | 2.9856 | 1.7022 | 1.7022 | H8 | 2.1121 | 1.0510 | 2.4232 | 2.9856 | 2.4232 | 1.7022 | 1.7022 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 110.751 | C1 | N2 | H7 | 110.751 | |
| C1 | N2 | H8 | 110.751 | N2 | C1 | H3 | 107.941 | |
| N2 | C1 | H4 | 107.941 | N2 | C1 | H5 | 107.941 | |
| H3 | C1 | H4 | 110.957 | H3 | C1 | H5 | 110.957 | |
| H4 | C1 | H5 | 110.957 | H6 | N2 | H7 | 108.162 | |
| H6 | N2 | H8 | 108.162 | H7 | N2 | H8 | 108.162 |