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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 | -133.573512 |
| Energy at 298.15K | -133.578959 |
| HF Energy | -133.081649 |
| Nuclear repulsion energy | 71.475814 |
| 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 | 3774 | 3516 | 15.10 | |||
| 2 | A | 3665 | 3415 | 11.37 | |||
| 3 | A | 3358 | 3128 | 12.63 | |||
| 4 | A | 3274 | 3050 | 8.44 | |||
| 5 | A | 3254 | 3031 | 8.29 | |||
| 6 | A | 1774 | 1652 | 139.05 | |||
| 7 | A | 1710 | 1593 | 30.93 | |||
| 8 | A | 1504 | 1401 | 2.92 | |||
| 9 | A | 1373 | 1279 | 6.87 | |||
| 10 | A | 1322 | 1231 | 39.24 | |||
| 11 | A | 1102 | 1026 | 15.82 | |||
| 12 | A | 1012 | 943 | 34.26 | |||
| 13 | A | 986 | 919 | 4.27 | |||
| 14 | A | 802 | 748 | 76.75 | |||
| 15 | A | 752 | 701 | 130.98 | |||
| 16 | A | 646 | 602 | 193.81 | |||
| 17 | A | 470 | 438 | 3.65 | |||
| 18 | A | 331 | 309 | 49.36 |
| A | B | C |
|---|---|---|
| 1.87616 | 0.33414 | 0.28627 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.251 | -0.200 | 0.018 |
| C2 | 0.071 | 0.436 | -0.001 |
| N3 | -1.191 | -0.168 | -0.091 |
| H4 | 1.324 | -1.278 | 0.026 |
| H5 | 2.171 | 0.359 | 0.001 |
| H6 | 0.033 | 1.517 | -0.023 |
| H7 | -1.197 | -1.153 | 0.125 |
| H8 | -1.922 | 0.317 | 0.403 |
| C1 | C2 | N3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.3400 | 2.4441 | 1.0809 | 1.0768 | 2.1052 | 2.6285 | 3.2372 | C2 | 1.3400 | 1.4017 | 2.1231 | 2.1014 | 1.0823 | 2.0362 | 2.0367 | N3 | 2.4441 | 1.4017 | 2.7512 | 3.4041 | 2.0839 | 1.0082 | 1.0068 | H4 | 1.0809 | 2.1231 | 2.7512 | 1.8436 | 3.0793 | 2.5255 | 3.6361 | H5 | 1.0768 | 2.1014 | 3.4041 | 1.8436 | 2.4315 | 3.6935 | 4.1126 | H6 | 2.1052 | 1.0823 | 2.0839 | 3.0793 | 2.4315 | 2.9433 | 2.3329 | H7 | 2.6285 | 2.0362 | 1.0082 | 2.5255 | 3.6935 | 2.9433 | 1.6625 | H8 | 3.2372 | 2.0367 | 1.0068 | 3.6361 | 4.1126 | 2.3329 | 1.6625 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N3 | 126.089 | C1 | C2 | H6 | 120.328 | |
| C2 | C1 | H4 | 122.198 | C2 | C1 | H5 | 120.402 | |
| C2 | N3 | H7 | 114.340 | C2 | N3 | H8 | 114.485 | |
| N3 | C2 | H6 | 113.427 | H4 | C1 | H5 | 117.384 | |
| H7 | N3 | H8 | 111.194 |