| |
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 | -95.321598 |
| Energy at 298.15K | -95.328140 |
| HF Energy | -95.092996 |
| Nuclear repulsion energy | 45.779557 |
| 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 | 2966 | 16.18 | |||
| 2 | A1 | 2319 | 2198 | 161.31 | |||
| 3 | A1 | 1344 | 1274 | 156.94 | |||
| 4 | A1 | 1068 | 1013 | 1.81 | |||
| 5 | A1 | 614 | 582 | 20.21 | |||
| 6 | A2 | 259 | 245 | 0.00 | |||
| 7 | E | 3231 | 3063 | 13.74 | |||
| 7 | E | 3231 | 3063 | 13.74 | |||
| 8 | E | 1731 | 1641 | 1716.71 | |||
| 8 | E | 1731 | 1641 | 1716.71 | |||
| 9 | E | 1576 | 1494 | 15.81 | |||
| 9 | E | 1576 | 1494 | 15.81 | |||
| 10 | E | 1171 | 1110 | 5.93 | |||
| 10 | E | 1171 | 1110 | 5.93 | |||
| 11 | E | 845 | 801 | 76.76 | |||
| 11 | E | 845 | 801 | 76.76 | |||
| 12 | E | 598 | 567 | 1374.62 | |||
| 12 | E | 598 | 567 | 1374.62 |
| A | B | C |
|---|---|---|
| 2.50483 | 0.62500 | 0.62500 |
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 | 1.5753 | 1.0887 | 1.0887 | 1.0887 | 2.1974 | 2.1974 | 2.1974 | N2 | 1.5753 | 2.1591 | 2.1591 | 2.1591 | 1.1223 | 1.1223 | 1.1223 | H3 | 1.0887 | 2.1591 | 1.8046 | 1.8046 | 3.0744 | 2.4727 | 2.4727 | H4 | 1.0887 | 2.1591 | 1.8046 | 1.8046 | 2.4727 | 2.4727 | 3.0744 | H5 | 1.0887 | 2.1591 | 1.8046 | 1.8046 | 2.4727 | 3.0744 | 2.4727 | H6 | 2.1974 | 1.1223 | 3.0744 | 2.4727 | 2.4727 | 1.8496 | 1.8496 | H7 | 2.1974 | 1.1223 | 2.4727 | 2.4727 | 3.0744 | 1.8496 | 1.8496 | H8 | 2.1974 | 1.1223 | 2.4727 | 3.0744 | 2.4727 | 1.8496 | 1.8496 |
| 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 | 106.860 | |
| N2 | C1 | H4 | 106.860 | N2 | C1 | H5 | 106.860 | |
| H3 | C1 | H4 | 111.951 | H3 | C1 | H5 | 111.951 | |
| H4 | C1 | H5 | 111.951 | H6 | N2 | H7 | 110.984 | |
| H6 | N2 | H8 | 110.984 | H7 | N2 | H8 | 110.984 |