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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 | -132.644978 |
| Energy at 298.15K | -132.650323 |
| HF Energy | -132.322407 |
| Nuclear repulsion energy | 70.627329 |
| 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 | 3590 | 3481 | ||||
| 2 | A | 3472 | 3368 | ||||
| 3 | A | 3225 | 3128 | ||||
| 4 | A | 3138 | 3043 | ||||
| 5 | A | 3128 | 3034 | ||||
| 6 | A | 1735 | 1682 | ||||
| 7 | A | 1679 | 1628 | ||||
| 8 | A | 1516 | 1471 | ||||
| 9 | A | 1368 | 1327 | ||||
| 10 | A | 1300 | 1261 | ||||
| 11 | A | 1070 | 1038 | ||||
| 12 | A | 997 | 967 | ||||
| 13 | A | 977 | 947 | ||||
| 14 | A | 806 | 781 | ||||
| 15 | A | 687 | 666 | ||||
| 16 | A | 533 | 517 | ||||
| 17 | A | 471 | 457 | ||||
| 18 | A | 331 | 321 |
| A | B | C |
|---|---|---|
| 1.86452 | 0.32460 | 0.27821 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.267 | -0.200 | 0.016 |
| C2 | 0.075 | 0.437 | -0.002 |
| N3 | -1.202 | -0.170 | -0.074 |
| H4 | 1.344 | -1.288 | 0.034 |
| H5 | 2.198 | 0.360 | -0.007 |
| H6 | 0.035 | 1.529 | -0.023 |
| H7 | -1.234 | -1.177 | 0.084 |
| H8 | -1.977 | 0.342 | 0.340 |
| C1 | C2 | N3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.3522 | 2.4711 | 1.0907 | 1.0868 | 2.1230 | 2.6859 | 3.3047 | C2 | 1.3522 | 1.4160 | 2.1419 | 2.1250 | 1.0921 | 2.0797 | 2.0819 | N3 | 2.4711 | 1.4160 | 2.7823 | 3.4422 | 2.1023 | 1.0192 | 1.0171 | H4 | 1.0907 | 2.1419 | 2.7823 | 1.8566 | 3.1060 | 2.5804 | 3.7115 | H5 | 1.0868 | 2.1250 | 3.4422 | 1.8566 | 2.4588 | 3.7616 | 4.1894 | H6 | 2.1230 | 1.0921 | 2.1023 | 3.1060 | 2.4588 | 2.9900 | 2.3635 | H7 | 2.6859 | 2.0797 | 1.0192 | 2.5804 | 3.7616 | 2.9900 | 1.7102 | H8 | 3.3047 | 2.0819 | 1.0171 | 3.7115 | 4.1894 | 2.3635 | 1.7102 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N3 | 126.412 | C1 | C2 | H6 | 120.217 | |
| C2 | C1 | H4 | 122.151 | C2 | C1 | H5 | 120.831 | |
| C2 | N3 | H7 | 116.358 | C2 | N3 | H8 | 116.715 | |
| N3 | C2 | H6 | 113.269 | H4 | C1 | H5 | 117.006 | |
| H7 | N3 | H8 | 114.253 |