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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 | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -95.548997 |
| Energy at 298.15K | -95.554678 |
| HF Energy | -95.208532 |
| Nuclear repulsion energy | 41.810002 |
| 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' | 3457 | 3356 | ||||
| 2 | A' | 3096 | 3005 | ||||
| 3 | A' | 3000 | 2912 | ||||
| 4 | A' | 1723 | 1673 | ||||
| 5 | A' | 1542 | 1497 | ||||
| 6 | A' | 1497 | 1453 | ||||
| 7 | A' | 1216 | 1180 | ||||
| 8 | A' | 1081 | 1050 | ||||
| 9 | A' | 916 | 889 | ||||
| 10 | A" | 3546 | 3442 | ||||
| 11 | A" | 3137 | 3045 | ||||
| 12 | A" | 1560 | 1514 | ||||
| 13 | A" | 1388 | 1347 | ||||
| 14 | A" | 992 | 963 | ||||
| 15 | A" | 335 | 325 |
| A | B | C |
|---|---|---|
| 3.39966 | 0.75496 | 0.72695 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.053 | 0.707 | 0.000 |
| N2 | 0.053 | -0.763 | 0.000 |
| H3 | -0.945 | 1.180 | 0.000 |
| H4 | 0.597 | 1.060 | 0.884 |
| H5 | 0.597 | 1.060 | -0.884 |
| H6 | -0.467 | -1.098 | -0.813 |
| H7 | -0.467 | -1.098 | 0.813 |
| C1 | N2 | H3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.4700 | 1.1045 | 1.0968 | 1.0968 | 2.0469 | 2.0469 | N2 | 1.4700 | 2.1847 | 2.0985 | 2.0985 | 1.0218 | 1.0218 | H3 | 1.1045 | 2.1847 | 1.7812 | 1.7812 | 2.4661 | 2.4661 | H4 | 1.0968 | 2.0985 | 1.7812 | 1.7687 | 2.9451 | 2.4077 | H5 | 1.0968 | 2.0985 | 1.7812 | 1.7687 | 2.4077 | 2.9451 | H6 | 2.0469 | 1.0218 | 2.4661 | 2.9451 | 2.4077 | 1.6266 | H7 | 2.0469 | 1.0218 | 2.4661 | 2.4077 | 2.9451 | 1.6266 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 109.138 | C1 | N2 | H7 | 109.138 | |
| N2 | C1 | H3 | 115.392 | N2 | C1 | H4 | 108.820 | |
| N2 | C1 | H5 | 108.820 | H3 | C1 | H4 | 108.034 | |
| H3 | C1 | H5 | 108.034 | H4 | C1 | H5 | 107.472 | |
| H6 | N2 | H7 | 105.492 |