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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 | -96.085357 |
| Energy at 298.15K | -96.092558 |
| HF Energy | -95.707681 |
| Nuclear repulsion energy | 47.739426 |
| 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 | 3141 | 2970 | 32.93 | |||
| 2 | A1 | 3105 | 2935 | 26.05 | |||
| 3 | A1 | 1452 | 1373 | 46.49 | |||
| 4 | A1 | 1403 | 1326 | 475.65 | |||
| 5 | A1 | 973 | 919 | 49.78 | |||
| 6 | A2 | 308 | 291 | 0.00 | |||
| 7 | E | 3248 | 3071 | 8.69 | |||
| 7 | E | 3248 | 3071 | 8.69 | |||
| 8 | E | 3089 | 2920 | 843.82 | |||
| 8 | E | 3089 | 2920 | 843.82 | |||
| 9 | E | 1565 | 1479 | 104.47 | |||
| 9 | E | 1565 | 1479 | 104.47 | |||
| 10 | E | 1532 | 1449 | 7.39 | |||
| 10 | E | 1532 | 1449 | 7.39 | |||
| 11 | E | 1275 | 1206 | 3.02 | |||
| 11 | E | 1275 | 1206 | 3.02 | |||
| 12 | E | 899 | 850 | 45.62 | |||
| 12 | E | 899 | 850 | 45.62 |
| A | B | C |
|---|---|---|
| 2.78596 | 0.67522 | 0.67522 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -0.795 |
| N2 | 0.000 | 0.000 | 0.702 |
| H3 | 0.000 | -1.032 | -1.134 |
| H4 | -0.894 | 0.516 | -1.134 |
| H5 | 0.894 | 0.516 | -1.134 |
| H6 | 0.000 | 0.968 | 1.086 |
| H7 | -0.838 | -0.484 | 1.086 |
| H8 | 0.838 | -0.484 | 1.086 |
| C1 | N2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.4971 | 1.0863 | 1.0863 | 1.0863 | 2.1150 | 2.1150 | 2.1150 | N2 | 1.4971 | 2.1065 | 2.1065 | 2.1065 | 1.0409 | 1.0409 | 1.0409 | H3 | 1.0863 | 2.1065 | 1.7874 | 1.7874 | 2.9878 | 2.4354 | 2.4354 | H4 | 1.0863 | 2.1065 | 1.7874 | 1.7874 | 2.4354 | 2.4354 | 2.9878 | H5 | 1.0863 | 2.1065 | 1.7874 | 1.7874 | 2.4354 | 2.9878 | 2.4354 | H6 | 2.1150 | 1.0409 | 2.9878 | 2.4354 | 2.4354 | 1.6760 | 1.6760 | H7 | 2.1150 | 1.0409 | 2.4354 | 2.4354 | 2.9878 | 1.6760 | 1.6760 | H8 | 2.1150 | 1.0409 | 2.4354 | 2.9878 | 2.4354 | 1.6760 | 1.6760 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 111.621 | C1 | N2 | H7 | 111.621 | |
| C1 | N2 | H8 | 111.621 | N2 | C1 | H3 | 108.201 | |
| N2 | C1 | H4 | 108.201 | N2 | C1 | H5 | 108.201 | |
| H3 | C1 | H4 | 110.711 | H3 | C1 | H5 | 110.711 | |
| H4 | C1 | H5 | 110.711 | H6 | N2 | H7 | 107.238 | |
| H6 | N2 | H8 | 107.238 | H7 | N2 | H8 | 107.238 |