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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 | -149.304796 |
| Energy at 298.15K | -149.309981 |
| Nuclear repulsion energy | 71.687476 |
| 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' | 3849 | 3600 | 39.59 | |||
| 2 | A' | 3707 | 3467 | 42.92 | |||
| 3 | A' | 3552 | 3322 | 2.54 | |||
| 4 | A' | 3128 | 2926 | 52.24 | |||
| 5 | A' | 1797 | 1681 | 292.25 | |||
| 6 | A' | 1733 | 1620 | 23.23 | |||
| 7 | A' | 1476 | 1380 | 49.43 | |||
| 8 | A' | 1390 | 1300 | 41.41 | |||
| 9 | A' | 1146 | 1072 | 164.40 | |||
| 10 | A' | 1124 | 1052 | 3.43 | |||
| 11 | A' | 559 | 523 | 23.71 | |||
| 12 | A" | 1098 | 1027 | 3.27 | |||
| 13 | A" | 844 | 790 | 65.22 | |||
| 14 | A" | 560 | 524 | 226.14 | |||
| 15 | A" | 247 | 231 | 286.53 |
| A | B | C |
|---|---|---|
| 2.23445 | 0.35476 | 0.30615 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.420 | 0.000 |
| N2 | -1.047 | -0.473 | 0.000 |
| N3 | 1.226 | 0.023 | 0.000 |
| H4 | -0.318 | 1.468 | 0.000 |
| H5 | -2.002 | -0.172 | 0.000 |
| H6 | -0.841 | -1.456 | 0.000 |
| H7 | 1.903 | 0.786 | 0.000 |
| C1 | N2 | N3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.3755 | 1.2888 | 1.0949 | 2.0874 | 2.0561 | 1.9378 | N2 | 1.3755 | 2.3262 | 2.0724 | 1.0013 | 1.0048 | 3.2067 | N3 | 1.2888 | 2.3262 | 2.1146 | 3.2338 | 2.5422 | 1.0195 | H4 | 1.0949 | 2.0724 | 2.1146 | 2.3500 | 2.9702 | 2.3235 | H5 | 2.0874 | 1.0013 | 3.2338 | 2.3500 | 1.7308 | 4.0204 | H6 | 2.0561 | 1.0048 | 2.5422 | 2.9702 | 1.7308 | 3.5435 | H7 | 1.9378 | 3.2067 | 1.0195 | 2.3235 | 4.0204 | 3.5435 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H5 | 122.074 | C1 | N2 | H6 | 118.669 | |
| C1 | N3 | H7 | 113.662 | N2 | C1 | N3 | 121.609 | |
| N2 | C1 | H4 | 113.564 | N3 | C1 | H4 | 124.827 | |
| H5 | N2 | H6 | 119.257 |
| Number | Element | Mulliken | CHELPG | AIM | ESP |
|---|---|---|---|---|---|
| 1 | C | 0.353 | |||
| 2 | N | -0.910 | |||
| 3 | N | -0.661 | |||
| 4 | H | 0.175 | |||
| 5 | H | 0.368 | |||
| 6 | H | 0.387 | |||
| 7 | H | 0.288 |
| 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 |