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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C3V | 2A1 |
| hartrees | |
|---|---|
| Energy at 0K | -96.049130 |
| Energy at 298.15K | -96.056141 |
| HF Energy | -95.648693 |
| Nuclear repulsion energy | 47.188002 |
| 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 | 3133 | 2959 | 33.49 | |||
| 2 | A1 | 2605 | 2461 | 69.29 | |||
| 3 | A1 | 1331 | 1257 | 112.25 | |||
| 4 | A1 | 1130 | 1067 | 24.19 | |||
| 5 | A1 | 863 | 815 | 30.73 | |||
| 6 | A2 | 294 | 278 | 0.00 | |||
| 7 | E | 3249 | 3069 | 11.08 | |||
| 7 | E | 3249 | 3069 | 11.08 | |||
| 8 | E | 2330 | 2201 | 673.10 | |||
| 8 | E | 2330 | 2201 | 673.10 | |||
| 9 | E | 1506 | 1422 | 6.58 | |||
| 9 | E | 1506 | 1422 | 6.58 | |||
| 10 | E | 1226 | 1158 | 6.50 | |||
| 10 | E | 1226 | 1158 | 6.50 | |||
| 11 | E | 1006 | 950 | 112.80 | |||
| 11 | E | 1006 | 950 | 112.80 | |||
| 12 | E | 858 | 810 | 5.81 | |||
| 12 | E | 858 | 810 | 5.81 |
| A | B | C |
|---|---|---|
| 2.61678 | 0.67378 | 0.67378 |
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 | 0.710 |
| H3 | 0.000 | -1.036 | -1.123 |
| H4 | -0.897 | 0.518 | -1.123 |
| H5 | 0.897 | 0.518 | -1.123 |
| H6 | 0.000 | 1.028 | 1.055 |
| H7 | -0.891 | -0.514 | 1.055 |
| H8 | 0.891 | -0.514 | 1.055 |
| C1 | N2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5036 | 1.0871 | 1.0871 | 1.0871 | 2.1160 | 2.1160 | 2.1160 | N2 | 1.5036 | 2.1056 | 2.1056 | 2.1056 | 1.0848 | 1.0848 | 1.0848 | H3 | 1.0871 | 2.1056 | 1.7944 | 1.7944 | 3.0014 | 2.4109 | 2.4109 | H4 | 1.0871 | 2.1056 | 1.7944 | 1.7945 | 2.4109 | 2.4109 | 3.0014 | H5 | 1.0871 | 2.1056 | 1.7944 | 1.7945 | 2.4109 | 3.0014 | 2.4109 | H6 | 2.1160 | 1.0848 | 3.0014 | 2.4109 | 2.4109 | 1.7810 | 1.7810 | H7 | 2.1160 | 1.0848 | 2.4109 | 2.4109 | 3.0014 | 1.7810 | 1.7810 | H8 | 2.1160 | 1.0848 | 2.4109 | 3.0014 | 2.4109 | 1.7810 | 1.7810 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 108.583 | C1 | N2 | H7 | 108.583 | |
| C1 | N2 | H8 | 108.583 | N2 | C1 | H3 | 107.640 | |
| N2 | C1 | H4 | 107.640 | N2 | C1 | H5 | 107.640 | |
| H3 | C1 | H4 | 111.239 | H3 | C1 | H5 | 111.239 | |
| H4 | C1 | H5 | 111.239 | H6 | N2 | H7 | 110.344 | |
| H6 | N2 | H8 | 110.344 | H7 | N2 | H8 | 110.344 |