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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 | -95.972326 |
| Energy at 298.15K | -95.979376 |
| HF Energy | -95.630101 |
| Nuclear repulsion energy | 47.031654 |
| 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 | 3142 | 2950 | 26.37 | |||
| 2 | A1 | 2588 | 2429 | 56.92 | |||
| 3 | A1 | 1387 | 1302 | 90.19 | |||
| 4 | A1 | 1180 | 1108 | 26.32 | |||
| 5 | A1 | 892 | 837 | 30.10 | |||
| 6 | A2 | 293 | 275 | 0.00 | |||
| 7 | E | 3242 | 3042 | 11.83 | |||
| 7 | E | 3242 | 3042 | 11.83 | |||
| 8 | E | 2117 | 1987 | 1557.90 | |||
| 8 | E | 2117 | 1987 | 1557.90 | |||
| 9 | E | 1542 | 1447 | 7.54 | |||
| 9 | E | 1542 | 1447 | 7.54 | |||
| 10 | E | 1268 | 1190 | 2.24 | |||
| 10 | E | 1268 | 1190 | 2.24 | |||
| 11 | E | 1065 | 1000 | 246.97 | |||
| 11 | E | 1065 | 1000 | 246.97 | |||
| 12 | E | 878 | 824 | 26.17 | |||
| 12 | E | 878 | 824 | 26.17 |
| A | B | C |
|---|---|---|
| 2.61604 | 0.66831 | 0.66831 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -0.797 |
| N2 | 0.000 | 0.000 | 0.709 |
| H3 | 0.000 | -1.036 | -1.133 |
| H4 | -0.897 | 0.518 | -1.133 |
| H5 | 0.897 | 0.518 | -1.133 |
| H6 | 0.000 | 1.028 | 1.071 |
| H7 | -0.891 | -0.514 | 1.071 |
| H8 | 0.891 | -0.514 | 1.071 |
| C1 | N2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5058 | 1.0894 | 1.0894 | 1.0894 | 2.1316 | 2.1316 | 2.1316 | N2 | 1.5058 | 2.1135 | 2.1135 | 2.1135 | 1.0899 | 1.0899 | 1.0899 | H3 | 1.0894 | 2.1135 | 1.7949 | 1.7949 | 3.0194 | 2.4331 | 2.4331 | H4 | 1.0894 | 2.1135 | 1.7949 | 1.7949 | 2.4331 | 2.4331 | 3.0194 | H5 | 1.0894 | 2.1135 | 1.7949 | 1.7949 | 2.4331 | 3.0194 | 2.4331 | H6 | 2.1316 | 1.0899 | 3.0194 | 2.4331 | 2.4331 | 1.7811 | 1.7811 | H7 | 2.1316 | 1.0899 | 2.4331 | 2.4331 | 3.0194 | 1.7811 | 1.7811 | H8 | 2.1316 | 1.0899 | 2.4331 | 3.0194 | 2.4331 | 1.7811 | 1.7811 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 109.359 | C1 | N2 | H7 | 109.359 | |
| C1 | N2 | H8 | 109.359 | N2 | C1 | H3 | 107.971 | |
| N2 | C1 | H4 | 107.971 | N2 | C1 | H5 | 107.971 | |
| H3 | C1 | H4 | 110.929 | H3 | C1 | H5 | 110.929 | |
| H4 | C1 | H5 | 110.929 | H6 | N2 | H7 | 109.584 | |
| H6 | N2 | H8 | 109.584 | H7 | N2 | H8 | 109.584 |