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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 | -95.680029 |
| Energy at 298.15K | -95.685682 |
| HF Energy | -95.253282 |
| Nuclear repulsion energy | 42.082882 |
| 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' | 3546 | 3311 | 0.19 | |||
| 2 | A' | 3107 | 2901 | 35.03 | |||
| 3 | A' | 3025 | 2825 | 67.98 | |||
| 4 | A' | 1688 | 1576 | 20.45 | |||
| 5 | A' | 1524 | 1423 | 5.50 | |||
| 6 | A' | 1478 | 1380 | 1.65 | |||
| 7 | A' | 1200 | 1120 | 9.87 | |||
| 8 | A' | 1087 | 1015 | 9.65 | |||
| 9 | A' | 883 | 824 | 139.09 | |||
| 10 | A" | 3627 | 3387 | 0.65 | |||
| 11 | A" | 3142 | 2933 | 28.50 | |||
| 12 | A" | 1543 | 1441 | 3.15 | |||
| 13 | A" | 1373 | 1282 | 0.09 | |||
| 14 | A" | 987 | 922 | 0.02 | |||
| 15 | A" | 308 | 287 | 34.03 |
| A | B | C |
|---|---|---|
| 3.47061 | 0.76196 | 0.73359 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.052 | 0.704 | 0.000 |
| N2 | 0.052 | -0.759 | 0.000 |
| H3 | -0.941 | 1.167 | 0.000 |
| H4 | 0.590 | 1.062 | 0.876 |
| H5 | 0.590 | 1.062 | -0.876 |
| H6 | -0.455 | -1.099 | -0.806 |
| H7 | -0.455 | -1.099 | 0.806 |
| C1 | N2 | H3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.4631 | 1.0950 | 1.0891 | 1.0891 | 2.0382 | 2.0382 | N2 | 1.4631 | 2.1668 | 2.0919 | 2.0919 | 1.0104 | 1.0104 | H3 | 1.0950 | 2.1668 | 1.7665 | 1.7665 | 2.4531 | 2.4531 | H4 | 1.0891 | 2.0919 | 1.7665 | 1.7526 | 2.9309 | 2.4012 | H5 | 1.0891 | 2.0919 | 1.7665 | 1.7526 | 2.4012 | 2.9309 | H6 | 2.0382 | 1.0104 | 2.4531 | 2.9309 | 2.4012 | 1.6114 | H7 | 2.0382 | 1.0104 | 2.4531 | 2.4012 | 2.9309 | 1.6114 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 109.616 | C1 | N2 | H7 | 109.616 | |
| N2 | C1 | H3 | 115.029 | N2 | C1 | H4 | 109.224 | |
| N2 | C1 | H5 | 109.224 | H3 | C1 | H4 | 107.961 | |
| H3 | C1 | H5 | 107.961 | H4 | C1 | H5 | 107.155 | |
| H6 | N2 | H7 | 105.766 |
Electronic state