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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 | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -95.549621 |
| Energy at 298.15K | -95.555301 |
| HF Energy | -95.208525 |
| Nuclear repulsion energy | 41.806767 |
| 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' | 3456 | 3456 | ||||
| 2 | A' | 3097 | 3097 | ||||
| 3 | A' | 3002 | 3002 | ||||
| 4 | A' | 1722 | 1722 | ||||
| 5 | A' | 1542 | 1542 | ||||
| 6 | A' | 1497 | 1497 | ||||
| 7 | A' | 1215 | 1215 | ||||
| 8 | A' | 1081 | 1081 | ||||
| 9 | A' | 916 | 916 | ||||
| 10 | A" | 3544 | 3544 | ||||
| 11 | A" | 3138 | 3138 | ||||
| 12 | A" | 1560 | 1560 | ||||
| 13 | A" | 1388 | 1388 | ||||
| 14 | A" | 992 | 992 | ||||
| 15 | A" | 334 | 334 |
| A | B | C |
|---|---|---|
| 3.39951 | 0.75478 | 0.72678 |
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 | 1.4702 | 1.1044 | 1.0967 | 1.0967 | 2.0471 | 2.0471 | N2 | 1.4702 | 2.1848 | 2.0986 | 2.0986 | 1.0219 | 1.0219 | H3 | 1.1044 | 2.1848 | 1.7812 | 1.7812 | 2.4661 | 2.4661 | H4 | 1.0967 | 2.0986 | 1.7812 | 1.7685 | 2.9452 | 2.4077 | H5 | 1.0967 | 2.0986 | 1.7812 | 1.7685 | 2.4077 | 2.9452 | H6 | 2.0471 | 1.0219 | 2.4661 | 2.9452 | 2.4077 | 1.6268 | H7 | 2.0471 | 1.0219 | 2.4661 | 2.4077 | 2.9452 | 1.6268 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 109.133 | C1 | N2 | H7 | 109.133 | |
| N2 | C1 | H3 | 115.382 | N2 | C1 | H4 | 108.812 | |
| N2 | C1 | H5 | 108.812 | H3 | C1 | H4 | 108.043 | |
| H3 | C1 | H5 | 108.043 | H4 | C1 | H5 | 107.479 | |
| H6 | N2 | H7 | 105.492 |