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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 | -95.950949 |
| Energy at 298.15K | -95.957992 |
| HF Energy | -95.629949 |
| Nuclear repulsion energy | 46.981560 |
| 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 | 3146 | 2966 | 29.16 | |||
| 2 | A1 | 2580 | 2433 | 59.52 | |||
| 3 | A1 | 1374 | 1296 | 100.76 | |||
| 4 | A1 | 1161 | 1095 | 29.91 | |||
| 5 | A1 | 868 | 819 | 23.57 | |||
| 6 | A2 | 297 | 280 | 0.00 | |||
| 7 | E | 3257 | 3071 | 12.00 | |||
| 7 | E | 3257 | 3071 | 12.00 | |||
| 8 | E | 2211 | 2085 | 1248.05 | |||
| 8 | E | 2211 | 2085 | 1248.05 | |||
| 9 | E | 1544 | 1456 | 6.78 | |||
| 9 | E | 1544 | 1456 | 6.78 | |||
| 10 | E | 1257 | 1186 | 3.69 | |||
| 10 | E | 1257 | 1186 | 3.69 | |||
| 11 | E | 1070 | 1009 | 181.17 | |||
| 11 | E | 1070 | 1009 | 181.17 | |||
| 12 | E | 871 | 822 | 18.60 | |||
| 12 | E | 871 | 822 | 18.60 |
| A | B | C |
|---|---|---|
| 2.61017 | 0.66666 | 0.66666 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -0.801 |
| N2 | 0.000 | 0.000 | 0.708 |
| H3 | 0.000 | -1.038 | -1.130 |
| H4 | -0.899 | 0.519 | -1.130 |
| H5 | 0.899 | 0.519 | -1.130 |
| H6 | 0.000 | 1.016 | 1.081 |
| H7 | -0.880 | -0.508 | 1.081 |
| H8 | 0.880 | -0.508 | 1.081 |
| C1 | N2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5096 | 1.0887 | 1.0887 | 1.0887 | 2.1387 | 2.1387 | 2.1387 | N2 | 1.5096 | 2.1109 | 2.1109 | 2.1109 | 1.0821 | 1.0821 | 1.0821 | H3 | 1.0887 | 2.1109 | 1.7978 | 1.7978 | 3.0175 | 2.4375 | 2.4375 | H4 | 1.0887 | 2.1109 | 1.7978 | 1.7978 | 2.4375 | 2.4375 | 3.0175 | H5 | 1.0887 | 2.1109 | 1.7978 | 1.7978 | 2.4375 | 3.0175 | 2.4375 | H6 | 2.1387 | 1.0821 | 3.0175 | 2.4375 | 2.4375 | 1.7598 | 1.7598 | H7 | 2.1387 | 1.0821 | 2.4375 | 2.4375 | 3.0175 | 1.7598 | 1.7598 | H8 | 2.1387 | 1.0821 | 2.4375 | 3.0175 | 2.4375 | 1.7598 | 1.7598 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 110.130 | C1 | N2 | H7 | 110.130 | |
| C1 | N2 | H8 | 110.130 | N2 | C1 | H3 | 107.563 | |
| N2 | C1 | H4 | 107.563 | N2 | C1 | H5 | 107.563 | |
| H3 | C1 | H4 | 111.311 | H3 | C1 | H5 | 111.311 | |
| H4 | C1 | H5 | 111.311 | H6 | N2 | H7 | 108.804 | |
| H6 | N2 | H8 | 108.804 | H7 | N2 | H8 | 108.804 |