| |
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 | CS | 2A' |
| hartrees | |
|---|---|
| Energy at 0K | -132.986162 |
| Energy at 298.15K | -132.990189 |
| HF Energy | -132.517928 |
| Nuclear repulsion energy | 64.391911 |
| 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' | 3178 | 3060 | ||||
| 2 | A' | 3073 | 2959 | ||||
| 3 | A' | 3027 | 2914 | ||||
| 4 | A' | 2022 | 1947 | ||||
| 5 | A' | 1508 | 1452 | ||||
| 6 | A' | 1405 | 1353 | ||||
| 7 | A' | 1290 | 1243 | ||||
| 8 | A' | 1076 | 1036 | ||||
| 9 | A' | 931 | 896 | ||||
| 10 | A' | 451 | 435 | ||||
| 11 | A" | 3150 | 3033 | ||||
| 12 | A" | 1499 | 1444 | ||||
| 13 | A" | 1135 | 1093 | ||||
| 14 | A" | 785 | 756 | ||||
| 15 | A" | 263 | 253 |
| A | B | C |
|---|---|---|
| 1.91472 | 0.35049 | 0.31371 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.484 | 0.000 |
| C2 | -0.823 | -0.787 | 0.000 |
| N3 | 1.228 | 0.523 | 0.000 |
| H4 | -0.558 | 1.432 | 0.000 |
| H5 | -0.173 | -1.662 | 0.000 |
| H6 | -1.462 | -0.805 | 0.886 |
| H7 | -1.462 | -0.805 | -0.886 |
| C1 | C2 | N3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.5146 | 1.2284 | 1.1004 | 2.1529 | 2.1411 | 2.1411 | C2 | 1.5146 | 2.4338 | 2.2353 | 1.0900 | 1.0924 | 1.0924 | N3 | 1.2284 | 2.4338 | 2.0044 | 2.5951 | 3.1278 | 3.1278 | H4 | 1.1004 | 2.2353 | 2.0044 | 3.1182 | 2.5705 | 2.5705 | H5 | 2.1529 | 1.0900 | 2.5951 | 3.1182 | 1.7837 | 1.7837 | H6 | 2.1411 | 1.0924 | 3.1278 | 2.5705 | 1.7837 | 1.7722 | H7 | 2.1411 | 1.0924 | 3.1278 | 2.5705 | 1.7837 | 1.7722 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | H5 | 110.435 | C1 | C2 | H6 | 109.356 | |
| C1 | C2 | H7 | 109.356 | C2 | C1 | N3 | 124.733 | |
| C2 | C1 | H4 | 116.581 | N3 | C1 | H4 | 118.685 | |
| H5 | C2 | H6 | 109.626 | H5 | C2 | H7 | 109.626 | |
| H6 | C2 | H7 | 108.409 |