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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C1 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -133.586852 |
| Energy at 298.15K | -133.592321 |
| HF Energy | -133.090686 |
| Nuclear repulsion energy | 71.420839 |
| 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 | 3716 | 3519 | 9.54 | |||
| 2 | A | 3603 | 3412 | 8.78 | |||
| 3 | A | 3301 | 3127 | 11.54 | |||
| 4 | A | 3211 | 3041 | 9.61 | |||
| 5 | A | 3192 | 3023 | 7.94 | |||
| 6 | A | 1750 | 1658 | 117.88 | |||
| 7 | A | 1709 | 1619 | 36.89 | |||
| 8 | A | 1476 | 1398 | 1.26 | |||
| 9 | A | 1354 | 1283 | 13.14 | |||
| 10 | A | 1326 | 1256 | 25.24 | |||
| 11 | A | 1104 | 1045 | 11.90 | |||
| 12 | A | 1001 | 948 | 32.89 | |||
| 13 | A | 978 | 926 | 3.11 | |||
| 14 | A | 777 | 736 | 226.97 | |||
| 15 | A | 765 | 724 | 46.63 | |||
| 16 | A | 660 | 625 | 159.50 | |||
| 17 | A | 472 | 447 | 3.28 | |||
| 18 | A | 352 | 334 | 50.98 |
| A | B | C |
|---|---|---|
| 1.88264 | 0.33321 | 0.28584 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.251 | -0.198 | 0.017 |
| C2 | 0.066 | 0.432 | 0.001 |
| N3 | -1.190 | -0.170 | -0.093 |
| H4 | 1.326 | -1.280 | 0.023 |
| H5 | 2.171 | 0.371 | -0.000 |
| H6 | 0.029 | 1.519 | -0.018 |
| H7 | -1.185 | -1.151 | 0.142 |
| H8 | -1.917 | 0.323 | 0.400 |
| C1 | C2 | N3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.3422 | 2.4434 | 1.0854 | 1.0812 | 2.1072 | 2.6195 | 3.2334 | C2 | 1.3422 | 1.3956 | 2.1262 | 2.1056 | 1.0874 | 2.0232 | 2.0258 | N3 | 2.4434 | 1.3956 | 2.7522 | 3.4048 | 2.0839 | 1.0093 | 1.0077 | H4 | 1.0854 | 2.1262 | 2.7522 | 1.8549 | 3.0852 | 2.5174 | 3.6371 | H5 | 1.0812 | 2.1056 | 3.4048 | 1.8549 | 2.4298 | 3.6878 | 4.1075 | H6 | 2.1072 | 1.0874 | 2.0839 | 3.0852 | 2.4298 | 2.9377 | 2.3224 | H7 | 2.6195 | 2.0232 | 1.0093 | 2.5174 | 3.6878 | 2.9377 | 1.6658 | H8 | 3.2334 | 2.0258 | 1.0077 | 3.6371 | 4.1075 | 2.3224 | 1.6658 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | N3 | 126.360 | C1 | C2 | H6 | 119.928 | |
| C2 | C1 | H4 | 121.935 | C2 | C1 | H5 | 120.270 | |
| C2 | N3 | H7 | 113.575 | C2 | N3 | H8 | 113.926 | |
| N3 | C2 | H6 | 113.545 | H4 | C1 | H5 | 117.777 | |
| H7 | N3 | H8 | 111.346 |