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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 | C1 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -23.770899 |
| Energy at 298.15K | -23.776116 |
| HF Energy | -23.484961 |
| Nuclear repulsion energy | 40.156264 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A | 3683 | 3594 | 7.68 | |||
| 2 | A | 3536 | 3451 | 12.00 | |||
| 3 | A | 3221 | 3144 | 29.46 | |||
| 4 | A | 3139 | 3064 | 13.37 | |||
| 5 | A | 3100 | 3025 | 11.99 | |||
| 6 | A | 1723 | 1682 | 83.30 | |||
| 7 | A | 1647 | 1607 | 93.94 | |||
| 8 | A | 1470 | 1435 | 2.29 | |||
| 9 | A | 1332 | 1300 | 20.13 | |||
| 10 | A | 1287 | 1256 | 41.73 | |||
| 11 | A | 1053 | 1028 | 19.09 | |||
| 12 | A | 961 | 938 | 13.34 | |||
| 13 | A | 937 | 914 | 40.47 | |||
| 14 | A | 686 | 669 | 40.90 | |||
| 15 | A | 622 | 607 | 92.91 | |||
| 16 | A | 535 | 522 | 345.32 | |||
| 17 | A | 449 | 438 | 4.24 | |||
| 18 | A | 308 | 301 | 46.53 |
| A | B | C |
|---|---|---|
| 1.82632 | 0.31897 | 0.27276 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.283 | -0.204 | 0.011 |
| C2 | 0.072 | 0.448 | 0.006 |
| N3 | -1.209 | -0.177 | -0.066 |
| H4 | 1.355 | -1.296 | 0.023 |
| H5 | 2.210 | 0.368 | -0.004 |
| H6 | 0.028 | 1.541 | -0.025 |
| H7 | -1.248 | -1.180 | 0.093 |
| H8 | -2.009 | 0.345 | 0.276 |
| C1 | C2 | N3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.3752 | 2.4937 | 1.0942 | 1.0898 | 2.1499 | 2.7139 | 3.3479 | C2 | 1.3752 | 1.4277 | 2.1648 | 2.1394 | 1.0942 | 2.0980 | 2.1011 | N3 | 2.4937 | 1.4277 | 2.7992 | 3.4632 | 2.1172 | 1.0165 | 1.0146 | H4 | 1.0942 | 2.1648 | 2.7992 | 1.8714 | 3.1322 | 2.6064 | 3.7514 | H5 | 1.0898 | 2.1394 | 3.4632 | 1.8714 | 2.4776 | 3.7903 | 4.2282 | H6 | 2.1499 | 1.0942 | 2.1172 | 3.1322 | 2.4776 | 3.0074 | 2.3803 | H7 | 2.7139 | 2.0980 | 1.0165 | 2.6064 | 3.7903 | 3.0074 | 1.7146 | H8 | 3.3479 | 2.1011 | 1.0146 | 3.7514 | 4.2282 | 2.3803 | 1.7146 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N3 | 125.661 | C1 | C2 | H6 | 120.640 | |
| C2 | C1 | H4 | 122.072 | C2 | C1 | H5 | 119.987 | |
| C2 | N3 | H7 | 117.269 | C2 | N3 | H8 | 117.701 | |
| N3 | C2 | H6 | 113.524 | H4 | C1 | H5 | 117.940 | |
| H7 | N3 | H8 | 115.163 |