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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 | -95.979955 |
| Energy at 298.15K | |
| HF Energy | -95.629492 |
| Nuclear repulsion energy | 46.861926 |
| 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 | 3108 | 2960 | 27.66 | |||
| 2 | A1 | 2492 | 2373 | 62.05 | |||
| 3 | A1 | 1376 | 1310 | 80.95 | |||
| 4 | A1 | 1150 | 1095 | 21.28 | |||
| 5 | A1 | 855 | 814 | 24.60 | |||
| 6 | A2 | 291 | 277 | 0.00 | |||
| 7 | E | 3206 | 3053 | 10.90 | |||
| 7 | E | 3206 | 3053 | 10.90 | |||
| 8 | E | 1534 | 1461 | 53.95 | |||
| 8 | E | 1534 | 1461 | 53.95 | |||
| 9 | E | 1443 | 1374 | 1491.68 | |||
| 9 | E | 1443 | 1374 | 1491.67 | |||
| 10 | E | 1245 | 1185 | 2.21 | |||
| 10 | E | 1245 | 1185 | 2.21 | |||
| 11 | E | 874 | 832 | 0.03 | |||
| 11 | E | 874 | 832 | 0.03 | |||
| 12 | E | 922i | 878i | 6914.09 | |||
| 12 | E | 922i | 878i | 6914.09 |
| A | B | C |
|---|---|---|
| 2.59437 | 0.66395 | 0.66395 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -0.799 |
| N2 | 0.000 | 0.000 | 0.712 |
| H3 | 0.000 | -1.039 | -1.136 |
| H4 | -0.900 | 0.519 | -1.136 |
| H5 | 0.900 | 0.519 | -1.136 |
| H6 | 0.000 | 1.035 | 1.074 |
| H7 | -0.896 | -0.517 | 1.074 |
| H8 | 0.896 | -0.517 | 1.074 |
| C1 | N2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5109 | 1.0918 | 1.0918 | 1.0918 | 2.1398 | 2.1398 | 2.1398 | N2 | 1.5109 | 2.1191 | 2.1191 | 2.1191 | 1.0961 | 1.0961 | 1.0961 | H3 | 1.0918 | 2.1191 | 1.7991 | 1.7991 | 3.0298 | 2.4405 | 2.4405 | H4 | 1.0918 | 2.1191 | 1.7991 | 1.7991 | 2.4405 | 2.4405 | 3.0298 | H5 | 1.0918 | 2.1191 | 1.7991 | 1.7991 | 2.4405 | 3.0298 | 2.4405 | H6 | 2.1398 | 1.0961 | 3.0298 | 2.4405 | 2.4405 | 1.7918 | 1.7918 | H7 | 2.1398 | 1.0961 | 2.4405 | 2.4405 | 3.0298 | 1.7918 | 1.7918 | H8 | 2.1398 | 1.0961 | 2.4405 | 3.0298 | 2.4405 | 1.7918 | 1.7918 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 109.300 | C1 | N2 | H7 | 109.300 | |
| C1 | N2 | H8 | 109.300 | N2 | C1 | H3 | 107.936 | |
| N2 | C1 | H4 | 107.936 | N2 | C1 | H5 | 107.936 | |
| H3 | C1 | H4 | 110.962 | H3 | C1 | H5 | 110.962 | |
| H4 | C1 | H5 | 110.962 | H6 | N2 | H7 | 109.641 | |
| H6 | N2 | H8 | 109.641 | H7 | N2 | H8 | 109.641 |