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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 | -133.691284 |
| Energy at 298.15K | -133.697112 |
| HF Energy | -133.061958 |
| Nuclear repulsion energy | 71.996904 |
| 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 | 3874 | 3650 | 10.76 | |||
| 2 | A | 3775 | 3557 | 10.61 | |||
| 3 | A | 3422 | 3224 | 23.55 | |||
| 4 | A | 3359 | 3165 | 12.45 | |||
| 5 | A | 3331 | 3138 | 12.42 | |||
| 6 | A | 1888 | 1779 | 147.79 | |||
| 7 | A | 1825 | 1719 | 31.81 | |||
| 8 | A | 1593 | 1501 | 2.25 | |||
| 9 | A | 1455 | 1371 | 3.83 | |||
| 10 | A | 1401 | 1320 | 41.14 | |||
| 11 | A | 1167 | 1100 | 9.51 | |||
| 12 | A | 1124 | 1059 | 20.96 | |||
| 13 | A | 1044 | 984 | 6.40 | |||
| 14 | A | 963 | 908 | 94.93 | |||
| 15 | A | 830 | 782 | 153.99 | |||
| 16 | A | 694 | 654 | 209.20 | |||
| 17 | A | 502 | 473 | 4.81 | |||
| 18 | A | 344 | 324 | 63.78 |
| A | B | C |
|---|---|---|
| 1.86600 | 0.33356 | 0.28601 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.249 | -0.199 | 0.018 |
| C2 | 0.069 | 0.436 | -0.001 |
| N3 | -1.190 | -0.168 | -0.097 |
| H4 | 1.318 | -1.282 | 0.028 |
| H5 | 2.174 | 0.361 | 0.000 |
| H6 | 0.030 | 1.523 | -0.020 |
| H7 | -1.180 | -1.156 | 0.136 |
| H8 | -1.913 | 0.309 | 0.429 |
| C1 | C2 | N3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.3399 | 2.4418 | 1.0856 | 1.0817 | 2.1095 | 2.6127 | 3.2288 | C2 | 1.3399 | 1.3997 | 2.1248 | 2.1061 | 1.0876 | 2.0277 | 2.0321 | N3 | 2.4418 | 1.3997 | 2.7480 | 3.4066 | 2.0865 | 1.0152 | 1.0137 | H4 | 1.0856 | 2.1248 | 2.7480 | 1.8531 | 3.0870 | 2.5038 | 3.6247 | H5 | 1.0817 | 2.1061 | 3.4066 | 1.8531 | 2.4377 | 3.6831 | 4.1097 | H6 | 2.1095 | 1.0876 | 2.0865 | 3.0870 | 2.4377 | 2.9433 | 2.3350 | H7 | 2.6127 | 2.0277 | 1.0152 | 2.5038 | 3.6831 | 2.9433 | 1.6645 | H8 | 3.2288 | 2.0321 | 1.0137 | 3.6247 | 4.1097 | 2.3350 | 1.6645 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N3 | 126.641 | C1 | C2 | H6 | 120.009 | |
| C2 | C1 | H4 | 122.140 | C2 | C1 | H5 | 120.557 | |
| C2 | N3 | H7 | 114.160 | C2 | N3 | H8 | 114.080 | |
| N3 | C2 | H6 | 113.264 | H4 | C1 | H5 | 117.287 | |
| H7 | N3 | H8 | 110.632 |