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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 | -133.331519 |
| Energy at 298.15K | -133.336725 |
| HF Energy | -133.011621 |
| Nuclear repulsion energy | 70.618944 |
| 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 | 3719 | 3584 | 11.42 | |||
| 2 | A | 3594 | 3463 | 14.40 | |||
| 3 | A | 3224 | 3107 | 23.64 | |||
| 4 | A | 3144 | 3029 | 7.49 | |||
| 5 | A | 3126 | 3012 | 15.23 | |||
| 6 | A | 1740 | 1677 | 92.14 | |||
| 7 | A | 1711 | 1648 | 56.76 | |||
| 8 | A | 1500 | 1445 | 1.35 | |||
| 9 | A | 1365 | 1316 | 8.03 | |||
| 10 | A | 1306 | 1258 | 39.63 | |||
| 11 | A | 1076 | 1036 | 20.32 | |||
| 12 | A | 986 | 951 | 19.13 | |||
| 13 | A | 974 | 939 | 17.40 | |||
| 14 | A | 808 | 779 | 78.72 | |||
| 15 | A | 679 | 654 | 0.07 | |||
| 16 | A | 465 | 448 | 16.66 | |||
| 17 | A | 443 | 427 | 344.86 | |||
| 18 | A | 288 | 277 | 121.83 |
| A | B | C |
|---|---|---|
| 1.86692 | 0.32474 | 0.27755 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.269 | -0.200 | 0.013 |
| C2 | 0.072 | 0.440 | -0.002 |
| N3 | -1.196 | -0.174 | -0.054 |
| H4 | 1.350 | -1.291 | 0.024 |
| H5 | 2.203 | 0.363 | -0.004 |
| H6 | 0.029 | 1.534 | -0.020 |
| H7 | -1.254 | -1.178 | 0.060 |
| H8 | -2.005 | 0.349 | 0.249 |
| C1 | C2 | N3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.3575 | 2.4667 | 1.0941 | 1.0899 | 2.1320 | 2.7067 | 3.3290 | C2 | 1.3575 | 1.4103 | 2.1517 | 2.1318 | 1.0947 | 2.0929 | 2.0948 | N3 | 2.4667 | 1.4103 | 2.7818 | 3.4415 | 2.1018 | 1.0120 | 1.0098 | H4 | 1.0941 | 2.1517 | 2.7818 | 1.8607 | 3.1187 | 2.6069 | 3.7417 | H5 | 1.0899 | 2.1318 | 3.4415 | 1.8607 | 2.4692 | 3.7850 | 4.2158 | H6 | 2.1320 | 1.0947 | 2.1018 | 3.1187 | 2.4692 | 3.0006 | 2.3695 | H7 | 2.7067 | 2.0929 | 1.0120 | 2.6069 | 3.7850 | 3.0006 | 1.7121 | H8 | 3.3290 | 2.0948 | 1.0098 | 3.7417 | 4.2158 | 2.3695 | 1.7121 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N3 | 126.048 | C1 | C2 | H6 | 120.407 | |
| C2 | C1 | H4 | 122.362 | C2 | C1 | H5 | 120.773 | |
| C2 | N3 | H7 | 118.619 | C2 | N3 | H8 | 118.975 | |
| N3 | C2 | H6 | 113.487 | H4 | C1 | H5 | 116.857 | |
| H7 | N3 | H8 | 115.740 |