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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 | -96.107215 |
| Energy at 298.15K | -96.114411 |
| HF Energy | -95.715250 |
| Nuclear repulsion energy | 47.545792 |
| 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 | 3112 | 2951 | 49.88 | |||
| 2 | A1 | 2909 | 2758 | 2.90 | |||
| 3 | A1 | 1425 | 1351 | 38.20 | |||
| 4 | A1 | 1339 | 1269 | 276.66 | |||
| 5 | A1 | 958 | 908 | 45.14 | |||
| 6 | A2 | 316 | 299 | 0.00 | |||
| 7 | E | 3214 | 3047 | 2.49 | |||
| 7 | E | 3214 | 3047 | 2.49 | |||
| 8 | E | 2668 | 2529 | 2389.18 | |||
| 8 | E | 2668 | 2529 | 2389.18 | |||
| 9 | E | 1522 | 1443 | 0.12 | |||
| 9 | E | 1522 | 1443 | 0.12 | |||
| 10 | E | 1430 | 1356 | 6.90 | |||
| 10 | E | 1430 | 1356 | 6.90 | |||
| 11 | E | 1258 | 1193 | 18.00 | |||
| 11 | E | 1258 | 1193 | 18.00 | |||
| 12 | E | 896 | 849 | 80.41 | |||
| 12 | E | 896 | 849 | 80.42 |
| A | B | C |
|---|---|---|
| 2.73866 | 0.67313 | 0.67313 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -0.796 |
| N2 | 0.000 | 0.000 | 0.705 |
| H3 | 0.000 | -1.033 | -1.132 |
| H4 | -0.895 | 0.517 | -1.132 |
| H5 | 0.895 | 0.517 | -1.132 |
| H6 | 0.000 | 0.984 | 1.081 |
| H7 | -0.852 | -0.492 | 1.081 |
| H8 | 0.852 | -0.492 | 1.081 |
| C1 | N2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5007 | 1.0866 | 1.0866 | 1.0866 | 2.1192 | 2.1192 | 2.1192 | N2 | 1.5007 | 2.1076 | 2.1076 | 2.1076 | 1.0535 | 1.0535 | 1.0535 | H3 | 1.0866 | 2.1076 | 1.7897 | 1.7897 | 2.9946 | 2.4326 | 2.4326 | H4 | 1.0866 | 2.1076 | 1.7897 | 1.7897 | 2.4326 | 2.4326 | 2.9946 | H5 | 1.0866 | 2.1076 | 1.7897 | 1.7897 | 2.4326 | 2.9946 | 2.4326 | H6 | 2.1192 | 1.0535 | 2.9946 | 2.4326 | 2.4326 | 1.7043 | 1.7043 | H7 | 2.1192 | 1.0535 | 2.4326 | 2.4326 | 2.9946 | 1.7043 | 1.7043 | H8 | 2.1192 | 1.0535 | 2.4326 | 2.9946 | 2.4326 | 1.7043 | 1.7043 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 110.925 | C1 | N2 | H7 | 110.925 | |
| C1 | N2 | H8 | 110.925 | N2 | C1 | H3 | 108.026 | |
| N2 | C1 | H4 | 108.026 | N2 | C1 | H5 | 108.026 | |
| H3 | C1 | H4 | 110.877 | H3 | C1 | H5 | 110.877 | |
| H4 | C1 | H5 | 110.877 | H6 | N2 | H7 | 107.979 | |
| H6 | N2 | H8 | 107.979 | H7 | N2 | H8 | 107.979 |