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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 | -149.562879 |
| Energy at 298.15K | -149.568289 |
| HF Energy | -149.087587 |
| Nuclear repulsion energy | 71.963251 |
| 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 | 3790 | 3549 | 29.09 | |||
| 2 | A | 3651 | 3419 | 25.96 | |||
| 3 | A | 3594 | 3366 | 1.20 | |||
| 4 | A | 3154 | 2954 | 52.65 | |||
| 5 | A | 1768 | 1656 | 206.45 | |||
| 6 | A | 1661 | 1555 | 28.53 | |||
| 7 | A | 1442 | 1350 | 19.89 | |||
| 8 | A | 1368 | 1281 | 24.22 | |||
| 9 | A | 1135 | 1063 | 100.82 | |||
| 10 | A | 1121 | 1050 | 14.56 | |||
| 11 | A | 1066 | 998 | 2.61 | |||
| 12 | A | 832 | 780 | 24.54 | |||
| 13 | A | 628 | 588 | 320.51 | |||
| 14 | A | 558 | 522 | 9.42 | |||
| 15 | A | 424 | 397 | 118.05 |
| A | B | C |
|---|---|---|
| 2.17918 | 0.35990 | 0.31128 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.121 | 0.401 | -0.002 |
| N2 | 1.141 | -0.148 | -0.080 |
| N3 | -1.171 | -0.337 | 0.019 |
| H4 | -0.113 | 1.493 | -0.017 |
| H5 | 1.888 | 0.378 | 0.342 |
| H6 | 1.161 | -1.137 | 0.121 |
| H7 | -1.997 | 0.257 | -0.002 |
| C1 | N2 | N3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.3782 | 1.2841 | 1.0921 | 2.0380 | 2.0063 | 1.8812 | N2 | 1.3782 | 2.3220 | 2.0662 | 1.0063 | 1.0093 | 3.1644 | N3 | 1.2841 | 2.3220 | 2.1146 | 3.1581 | 2.4684 | 1.0172 | H4 | 1.0921 | 2.0662 | 2.1146 | 2.3183 | 2.9257 | 2.2529 | H5 | 2.0380 | 1.0063 | 3.1581 | 2.3183 | 1.6942 | 3.9013 | H6 | 2.0063 | 1.0093 | 2.4684 | 2.9257 | 1.6942 | 3.4544 | H7 | 1.8812 | 3.1644 | 1.0172 | 2.2529 | 3.9013 | 3.4544 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H5 | 116.580 | C1 | N2 | H6 | 113.441 | |
| C1 | N3 | H7 | 109.105 | N2 | C1 | N3 | 121.384 | |
| N2 | C1 | H4 | 113.007 | N3 | C1 | H4 | 125.526 | |
| H5 | N2 | H6 | 114.397 |
| Number | Element | Mulliken | CHELPG | AIM | ESP |
|---|---|---|---|---|---|
| 1 | C | 0.355 | |||
| 2 | N | -0.705 | |||
| 3 | N | -0.628 | |||
| 4 | H | 0.123 | |||
| 5 | H | 0.292 | |||
| 6 | H | 0.310 | |||
| 7 | H | 0.253 |
| 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> | 44.609 |
|---|---|
| (<r2>)1/2 | 6.679 |