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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 | -95.618793 |
| Energy at 298.15K | -95.624417 |
| HF Energy | -95.229663 |
| Nuclear repulsion energy | 41.626052 |
| 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' | 3473 | 3387 | ||||
| 2 | A' | 3088 | 3012 | ||||
| 3 | A' | 3001 | 2927 | ||||
| 4 | A' | 1647 | 1606 | ||||
| 5 | A' | 1485 | 1448 | ||||
| 6 | A' | 1438 | 1403 | ||||
| 7 | A' | 1169 | 1140 | ||||
| 8 | A' | 1056 | 1030 | ||||
| 9 | A' | 855 | 834 | ||||
| 10 | A" | 3563 | 3475 | ||||
| 11 | A" | 3126 | 3049 | ||||
| 12 | A" | 1504 | 1467 | ||||
| 13 | A" | 1341 | 1307 | ||||
| 14 | A" | 964 | 941 | ||||
| 15 | A" | 304 | 297 |
| A | B | C |
|---|---|---|
| 3.38152 | 0.74678 | 0.71902 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.052 | 0.712 | 0.000 |
| N2 | 0.052 | -0.766 | 0.000 |
| H3 | -0.953 | 1.180 | 0.000 |
| H4 | 0.599 | 1.068 | 0.889 |
| H5 | 0.599 | 1.068 | -0.889 |
| H6 | -0.461 | -1.111 | -0.814 |
| H7 | -0.461 | -1.111 | 0.814 |
| C1 | N2 | H3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.4781 | 1.1085 | 1.1027 | 1.1027 | 2.0608 | 2.0608 | N2 | 1.4781 | 2.1901 | 2.1103 | 2.1103 | 1.0221 | 1.0221 | H3 | 1.1085 | 2.1901 | 1.7916 | 1.7916 | 2.4798 | 2.4798 | H4 | 1.1027 | 2.1103 | 1.7916 | 1.7779 | 2.9613 | 2.4239 | H5 | 1.1027 | 2.1103 | 1.7916 | 1.7779 | 2.4239 | 2.9613 | H6 | 2.0608 | 1.0221 | 2.4798 | 2.9613 | 2.4239 | 1.6280 | H7 | 2.0608 | 1.0221 | 2.4798 | 2.4239 | 2.9613 | 1.6280 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 109.683 | C1 | N2 | H7 | 109.683 | |
| N2 | C1 | H3 | 114.973 | N2 | C1 | H4 | 108.844 | |
| N2 | C1 | H5 | 108.844 | H3 | C1 | H4 | 108.244 | |
| H3 | C1 | H5 | 108.244 | H4 | C1 | H5 | 107.442 | |
| H6 | N2 | H7 | 105.578 |