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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 | -149.323240 |
| Energy at 298.15K | -149.328326 |
| HF Energy | -149.007520 |
| Nuclear repulsion energy | 71.198183 |
| 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' | 3788 | 3599 | 40.06 | |||
| 2 | A' | 3634 | 3453 | 44.51 | |||
| 3 | A' | 3466 | 3293 | 4.04 | |||
| 4 | A' | 3092 | 2938 | 62.33 | |||
| 5 | A' | 1741 | 1654 | 236.31 | |||
| 6 | A' | 1686 | 1601 | 15.99 | |||
| 7 | A' | 1418 | 1347 | 48.37 | |||
| 8 | A' | 1366 | 1298 | 34.15 | |||
| 9 | A' | 1124 | 1067 | 150.26 | |||
| 10 | A' | 1092 | 1038 | 1.67 | |||
| 11 | A' | 547 | 519 | 23.45 | |||
| 12 | A" | 1055 | 1002 | 0.63 | |||
| 13 | A" | 823 | 782 | 67.74 | |||
| 14 | A" | 555 | 528 | 193.11 | |||
| 15 | A" | 203 | 193 | 286.00 |
| A | B | C |
|---|---|---|
| 2.18212 | 0.35111 | 0.30245 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.426 | 0.000 |
| N2 | -1.056 | -0.463 | 0.000 |
| N3 | 1.237 | 0.006 | 0.000 |
| H4 | -0.315 | 1.478 | 0.000 |
| H5 | -2.014 | -0.157 | 0.000 |
| H6 | -0.852 | -1.453 | 0.000 |
| H7 | 1.915 | 0.777 | 0.000 |
| C1 | N2 | N3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.3806 | 1.3060 | 1.0979 | 2.0967 | 2.0634 | 1.9465 | N2 | 1.3806 | 2.3398 | 2.0782 | 1.0062 | 1.0104 | 3.2190 | N3 | 1.3060 | 2.3398 | 2.1386 | 3.2546 | 2.5475 | 1.0270 | H4 | 1.0979 | 2.0782 | 2.1386 | 2.3581 | 2.9800 | 2.3370 | H5 | 2.0967 | 1.0062 | 3.2546 | 2.3581 | 1.7410 | 4.0381 | H6 | 2.0634 | 1.0104 | 2.5475 | 2.9800 | 1.7410 | 3.5535 | H7 | 1.9465 | 3.2190 | 1.0270 | 2.3370 | 4.0381 | 3.5535 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H5 | 122.130 | C1 | N2 | H6 | 118.485 | |
| C1 | N3 | H7 | 112.547 | N2 | C1 | N3 | 121.099 | |
| N2 | C1 | H4 | 113.468 | N3 | C1 | H4 | 125.433 | |
| H5 | N2 | H6 | 119.384 |
| Number | Element | Mulliken | CHELPG | AIM | ESP |
|---|---|---|---|---|---|
| 1 | C | 0.353 | |||
| 2 | N | -0.912 | |||
| 3 | N | -0.665 | |||
| 4 | H | 0.179 | |||
| 5 | H | 0.369 | |||
| 6 | H | 0.389 | |||
| 7 | H | 0.286 |
| x | y | z | |
|---|---|---|---|
| x | 0.000 | 0.000 | 0.000 |
| y | 0.000 | 0.000 | 0.000 |
| z | 0.000 | 0.000 | 0.000 |
| <r2> | 0.000 |
|---|---|
| (<r2>)1/2 | 0.000 |