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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 | -95.641734 |
| Energy at 298.15K | |
| HF Energy | -95.226684 |
| Nuclear repulsion energy | 41.920528 |
| 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' | 3528 | 3528 | ||||
| 2 | A' | 3116 | 3116 | ||||
| 3 | A' | 3029 | 3029 | ||||
| 4 | A' | 1688 | 1688 | ||||
| 5 | A' | 1525 | 1525 | ||||
| 6 | A' | 1479 | 1479 | ||||
| 7 | A' | 1202 | 1202 | ||||
| 8 | A' | 1075 | 1075 | ||||
| 9 | A' | 893 | 893 | ||||
| 10 | A" | 3611 | 3611 | ||||
| 11 | A" | 3155 | 3155 | ||||
| 12 | A" | 1544 | 1544 | ||||
| 13 | A" | 1372 | 1372 | ||||
| 14 | A" | 985 | 985 | ||||
| 15 | A" | 314 | 314 |
| A | B | C |
|---|---|---|
| 3.43055 | 0.75650 | 0.72919 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.053 | 0.706 | 0.000 |
| N2 | 0.053 | -0.764 | 0.000 |
| H3 | -0.942 | 1.174 | 0.000 |
| H4 | 0.593 | 1.063 | 0.881 |
| H5 | 0.593 | 1.063 | -0.881 |
| H6 | -0.469 | -1.092 | -0.806 |
| H7 | -0.469 | -1.092 | 0.806 |
| C1 | N2 | H3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.4696 | 1.0996 | 1.0933 | 1.0933 | 2.0385 | 2.0385 | N2 | 1.4696 | 2.1781 | 2.0986 | 2.0986 | 1.0152 | 1.0152 | H3 | 1.0996 | 2.1781 | 1.7733 | 1.7733 | 2.4509 | 2.4509 | H4 | 1.0933 | 2.0986 | 1.7733 | 1.7622 | 2.9358 | 2.4038 | H5 | 1.0933 | 2.0986 | 1.7733 | 1.7622 | 2.4038 | 2.9358 | H6 | 2.0385 | 1.0152 | 2.4509 | 2.9358 | 2.4038 | 1.6121 | H7 | 2.0385 | 1.0152 | 2.4509 | 2.4038 | 2.9358 | 1.6121 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 108.870 | C1 | N2 | H7 | 108.870 | |
| N2 | C1 | H3 | 115.185 | N2 | C1 | H4 | 109.057 | |
| N2 | C1 | H5 | 109.057 | H3 | C1 | H4 | 107.936 | |
| H3 | C1 | H5 | 107.936 | H4 | C1 | H5 | 107.398 | |
| H6 | N2 | H7 | 105.115 |