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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 | -95.621124 |
| Energy at 298.15K | |
| HF Energy | -95.230101 |
| Nuclear repulsion energy | 41.623995 |
| 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' | 3466 | 3466 | ||||
| 2 | A' | 3072 | 3072 | ||||
| 3 | A' | 2988 | 2988 | ||||
| 4 | A' | 1647 | 1647 | ||||
| 5 | A' | 1482 | 1482 | ||||
| 6 | A' | 1436 | 1436 | ||||
| 7 | A' | 1169 | 1169 | ||||
| 8 | A' | 1055 | 1055 | ||||
| 9 | A' | 857 | 857 | ||||
| 10 | A" | 3553 | 3553 | ||||
| 11 | A" | 3109 | 3109 | ||||
| 12 | A" | 1502 | 1502 | ||||
| 13 | A" | 1341 | 1341 | ||||
| 14 | A" | 964 | 964 | ||||
| 15 | A" | 296 | 296 |
| A | B | C |
|---|---|---|
| 3.38167 | 0.74659 | 0.71894 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.052 | 0.712 | 0.000 |
| N2 | 0.052 | -0.767 | 0.000 |
| H3 | -0.953 | 1.178 | 0.000 |
| H4 | 0.598 | 1.069 | 0.889 |
| H5 | 0.598 | 1.069 | -0.889 |
| H6 | -0.462 | -1.110 | -0.814 |
| H7 | -0.462 | -1.110 | 0.814 |
| C1 | N2 | H3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.4782 | 1.1085 | 1.1028 | 1.1028 | 2.0601 | 2.0601 | N2 | 1.4782 | 2.1896 | 2.1117 | 2.1117 | 1.0220 | 1.0220 | H3 | 1.1085 | 2.1896 | 1.7911 | 1.7911 | 2.4776 | 2.4776 | H4 | 1.1028 | 2.1117 | 1.7911 | 1.7777 | 2.9617 | 2.4247 | H5 | 1.1028 | 2.1117 | 1.7911 | 1.7777 | 2.4247 | 2.9617 | H6 | 2.0601 | 1.0220 | 2.4776 | 2.9617 | 2.4247 | 1.6271 | H7 | 2.0601 | 1.0220 | 2.4776 | 2.4247 | 2.9617 | 1.6271 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 109.613 | C1 | N2 | H7 | 109.613 | |
| N2 | C1 | H3 | 114.914 | N2 | C1 | H4 | 108.937 | |
| N2 | C1 | H5 | 108.937 | H3 | C1 | H4 | 108.192 | |
| H3 | C1 | H5 | 108.192 | H4 | C1 | H5 | 107.421 | |
| H6 | N2 | H7 | 105.497 |