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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 | -96.257438 |
| Energy at 298.15K | -96.264615 |
| HF Energy | -95.754613 |
| Nuclear repulsion energy | 47.966161 |
| 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 | 3122 | 2986 | 67.20 | |||
| 2 | A1 | 3067 | 2933 | 157.42 | |||
| 3 | A1 | 1432 | 1369 | 2.48 | |||
| 4 | A1 | 1379 | 1319 | 748.25 | |||
| 5 | A1 | 987 | 944 | 58.80 | |||
| 6 | A2 | 289 | 277 | 0.00 | |||
| 7 | E | 3236 | 3095 | 0.45 | |||
| 7 | E | 3236 | 3095 | 0.45 | |||
| 8 | E | 3023 | 2892 | 3049.75 | |||
| 8 | E | 3023 | 2892 | 3049.75 | |||
| 9 | E | 1534 | 1467 | 137.53 | |||
| 9 | E | 1534 | 1467 | 137.53 | |||
| 10 | E | 1514 | 1448 | 0.22 | |||
| 10 | E | 1514 | 1448 | 0.22 | |||
| 11 | E | 1260 | 1205 | 0.01 | |||
| 11 | E | 1260 | 1205 | 0.01 | |||
| 12 | E | 892 | 853 | 115.49 | |||
| 12 | E | 892 | 853 | 115.49 |
| A | B | C |
|---|---|---|
| 2.80855 | 0.68226 | 0.68226 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -0.791 |
| N2 | 0.000 | 0.000 | 0.699 |
| H3 | 0.000 | -1.027 | -1.128 |
| H4 | -0.889 | 0.513 | -1.128 |
| H5 | 0.889 | 0.513 | -1.128 |
| H6 | 0.000 | 0.965 | 1.079 |
| H7 | -0.835 | -0.482 | 1.079 |
| H8 | 0.835 | -0.482 | 1.079 |
| C1 | N2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.4892 | 1.0811 | 1.0811 | 1.0811 | 2.1041 | 2.1041 | 2.1041 | N2 | 1.4892 | 2.0960 | 2.0960 | 2.0960 | 1.0370 | 1.0370 | 1.0370 | H3 | 1.0811 | 2.0960 | 1.7788 | 1.7788 | 2.9734 | 2.4226 | 2.4226 | H4 | 1.0811 | 2.0960 | 1.7788 | 1.7788 | 2.4226 | 2.4226 | 2.9734 | H5 | 1.0811 | 2.0960 | 1.7788 | 1.7788 | 2.4226 | 2.9734 | 2.4226 | H6 | 2.1041 | 1.0370 | 2.9734 | 2.4226 | 2.4226 | 1.6708 | 1.6708 | H7 | 2.1041 | 1.0370 | 2.4226 | 2.4226 | 2.9734 | 1.6708 | 1.6708 | H8 | 2.1041 | 1.0370 | 2.4226 | 2.9734 | 2.4226 | 1.6708 | 1.6708 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 111.536 | C1 | N2 | H7 | 111.536 | |
| C1 | N2 | H8 | 111.536 | N2 | C1 | H3 | 108.212 | |
| N2 | C1 | H4 | 108.212 | N2 | C1 | H5 | 108.212 | |
| H3 | C1 | H4 | 110.700 | H3 | C1 | H5 | 110.700 | |
| H4 | C1 | H5 | 110.700 | H6 | N2 | H7 | 107.329 | |
| H6 | N2 | H8 | 107.329 | H7 | N2 | H8 | 107.329 |