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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 | -133.506046 |
| Energy at 298.15K | -133.511576 |
| HF Energy | -133.091417 |
| Nuclear repulsion energy | 71.672319 |
| 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 | 3779 | 3511 | 6.83 | |||
| 2 | A | 3680 | 3419 | 6.98 | |||
| 3 | A | 3329 | 3093 | 16.14 | |||
| 4 | A | 3253 | 3023 | 10.02 | |||
| 5 | A | 3229 | 3000 | 9.13 | |||
| 6 | A | 1807 | 1679 | 137.00 | |||
| 7 | A | 1761 | 1636 | 31.77 | |||
| 8 | A | 1511 | 1404 | 1.24 | |||
| 9 | A | 1386 | 1288 | 6.52 | |||
| 10 | A | 1354 | 1258 | 33.25 | |||
| 11 | A | 1126 | 1047 | 13.02 | |||
| 12 | A | 1042 | 968 | 29.32 | |||
| 13 | A | 1003 | 931 | 2.19 | |||
| 14 | A | 848 | 788 | 104.62 | |||
| 15 | A | 803 | 746 | 166.75 | |||
| 16 | A | 674 | 627 | 167.48 | |||
| 17 | A | 482 | 448 | 3.66 | |||
| 18 | A | 342 | 317 | 54.42 |
| A | B | C |
|---|---|---|
| 1.90007 | 0.33510 | 0.28771 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.245 | -0.198 | 0.018 |
| C2 | 0.070 | 0.430 | -0.003 |
| N3 | -1.189 | -0.167 | -0.093 |
| H4 | 1.321 | -1.277 | 0.022 |
| H5 | 2.165 | 0.365 | 0.006 |
| H6 | 0.036 | 1.513 | -0.018 |
| H7 | -1.188 | -1.144 | 0.139 |
| H8 | -1.904 | 0.321 | 0.412 |
| C1 | C2 | N3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.3315 | 2.4363 | 1.0825 | 1.0785 | 2.0948 | 2.6132 | 3.2156 | C2 | 1.3315 | 1.3962 | 2.1158 | 2.0958 | 1.0838 | 2.0196 | 2.0205 | N3 | 2.4363 | 1.3962 | 2.7464 | 3.3972 | 2.0799 | 1.0039 | 1.0028 | H4 | 1.0825 | 2.1158 | 2.7464 | 1.8466 | 3.0719 | 2.5148 | 3.6202 | H5 | 1.0785 | 2.0958 | 3.3972 | 1.8466 | 2.4194 | 3.6792 | 4.0896 | H6 | 2.0948 | 1.0838 | 2.0799 | 3.0719 | 2.4194 | 2.9289 | 2.3167 | H7 | 2.6132 | 2.0196 | 1.0039 | 2.5148 | 3.6792 | 2.9289 | 1.6535 | H8 | 3.2156 | 2.0205 | 1.0028 | 3.6202 | 4.0896 | 2.3167 | 1.6535 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N3 | 126.528 | C1 | C2 | H6 | 119.946 | |
| C2 | C1 | H4 | 122.107 | C2 | C1 | H5 | 120.464 | |
| C2 | N3 | H7 | 113.584 | C2 | N3 | H8 | 113.736 | |
| N3 | C2 | H6 | 113.398 | H4 | C1 | H5 | 117.412 | |
| H7 | N3 | H8 | 110.975 |