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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 | -95.318225 |
| Energy at 298.15K | -95.324769 |
| HF Energy | -95.092975 |
| Nuclear repulsion energy | 45.772347 |
| 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 | 3128 | 2985 | 16.23 | |||
| 2 | A1 | 2319 | 2213 | 161.86 | |||
| 3 | A1 | 1343 | 1282 | 156.90 | |||
| 4 | A1 | 1068 | 1019 | 1.79 | |||
| 5 | A1 | 613 | 585 | 20.46 | |||
| 6 | A2 | 259 | 247 | 0.00 | |||
| 7 | E | 3230 | 3083 | 13.79 | |||
| 7 | E | 3230 | 3083 | 13.79 | |||
| 8 | E | 1729 | 1650 | 1717.70 | |||
| 8 | E | 1729 | 1650 | 1717.70 | |||
| 9 | E | 1576 | 1504 | 16.10 | |||
| 9 | E | 1576 | 1504 | 16.10 | |||
| 10 | E | 1171 | 1118 | 5.84 | |||
| 10 | E | 1171 | 1118 | 5.84 | |||
| 11 | E | 844 | 806 | 75.96 | |||
| 11 | E | 844 | 806 | 75.96 | |||
| 12 | E | 594 | 567 | 1389.32 | |||
| 12 | E | 594 | 567 | 1389.33 |
| A | B | C |
|---|---|---|
| 2.50426 | 0.62475 | 0.62475 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -0.834 |
| N2 | 0.000 | 0.000 | 0.742 |
| H3 | 0.000 | -1.042 | -1.150 |
| H4 | -0.902 | 0.521 | -1.150 |
| H5 | 0.902 | 0.521 | -1.150 |
| H6 | 0.000 | 1.068 | 1.087 |
| H7 | -0.925 | -0.534 | 1.087 |
| H8 | 0.925 | -0.534 | 1.087 |
| C1 | N2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5757 | 1.0888 | 1.0888 | 1.0888 | 2.1978 | 2.1978 | 2.1978 | N2 | 1.5757 | 2.1594 | 2.1594 | 2.1594 | 1.1224 | 1.1224 | 1.1224 | H3 | 1.0888 | 2.1594 | 1.8049 | 1.8049 | 3.0748 | 2.4730 | 2.4730 | H4 | 1.0888 | 2.1594 | 1.8049 | 1.8049 | 2.4730 | 2.4730 | 3.0748 | H5 | 1.0888 | 2.1594 | 1.8049 | 1.8049 | 2.4730 | 3.0748 | 2.4730 | H6 | 2.1978 | 1.1224 | 3.0748 | 2.4730 | 2.4730 | 1.8498 | 1.8498 | H7 | 2.1978 | 1.1224 | 2.4730 | 2.4730 | 3.0748 | 1.8498 | 1.8498 | H8 | 2.1978 | 1.1224 | 2.4730 | 3.0748 | 2.4730 | 1.8498 | 1.8498 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 107.913 | C1 | N2 | H7 | 107.913 | |
| C1 | N2 | H8 | 107.913 | N2 | C1 | H3 | 106.851 | |
| N2 | C1 | H4 | 106.851 | N2 | C1 | H5 | 106.851 | |
| H3 | C1 | H4 | 111.959 | H3 | C1 | H5 | 111.959 | |
| H4 | C1 | H5 | 111.959 | H6 | N2 | H7 | 110.984 | |
| H6 | N2 | H8 | 110.984 | H7 | N2 | H8 | 110.984 |