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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 | -94.907484 |
| Energy at 298.15K | -94.913130 |
| HF Energy | -94.679684 |
| Nuclear repulsion energy | 41.283668 |
| 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' | 3373 | 3242 | 5.26 | |||
| 2 | A' | 3055 | 2936 | 35.03 | |||
| 3 | A' | 2950 | 2836 | 78.46 | |||
| 4 | A' | 1752 | 1684 | 14.97 | |||
| 5 | A' | 1577 | 1516 | 8.65 | |||
| 6 | A' | 1508 | 1449 | 1.30 | |||
| 7 | A' | 1192 | 1146 | 8.18 | |||
| 8 | A' | 1025 | 985 | 8.97 | |||
| 9 | A' | 803 | 772 | 189.41 | |||
| 10 | A" | 3464 | 3329 | 4.40 | |||
| 11 | A" | 3093 | 2973 | 30.84 | |||
| 12 | A" | 1600 | 1538 | 1.08 | |||
| 13 | A" | 1386 | 1332 | 0.49 | |||
| 14 | A" | 992 | 954 | 0.00 | |||
| 15 | A" | 334 | 321 | 52.80 |
| A | B | C |
|---|---|---|
| 3.38898 | 0.72895 | 0.69873 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.048 | 0.726 | 0.000 |
| N2 | 0.048 | -0.776 | 0.000 |
| H3 | -0.950 | 1.204 | 0.000 |
| H4 | 0.594 | 1.072 | 0.888 |
| H5 | 0.594 | 1.072 | -0.888 |
| H6 | -0.431 | -1.136 | -0.833 |
| H7 | -0.431 | -1.136 | 0.833 |
| C1 | N2 | H3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.5012 | 1.1071 | 1.0982 | 1.0982 | 2.0952 | 2.0952 | N2 | 1.5012 | 2.2170 | 2.1211 | 2.1211 | 1.0263 | 1.0263 | H3 | 1.1071 | 2.2170 | 1.7862 | 1.7862 | 2.5378 | 2.5378 | H4 | 1.0982 | 2.1211 | 1.7862 | 1.7755 | 2.9811 | 2.4350 | H5 | 1.0982 | 2.1211 | 1.7862 | 1.7755 | 2.4350 | 2.9811 | H6 | 2.0952 | 1.0263 | 2.5378 | 2.9811 | 2.4350 | 1.6661 | H7 | 2.0952 | 1.0263 | 2.5378 | 2.4350 | 2.9811 | 1.6661 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 110.576 | C1 | N2 | H7 | 110.576 | |
| N2 | C1 | H3 | 115.595 | N2 | C1 | H4 | 108.382 | |
| N2 | C1 | H5 | 108.382 | H3 | C1 | H4 | 108.183 | |
| H3 | C1 | H5 | 108.183 | H4 | C1 | H5 | 107.875 | |
| H6 | N2 | H7 | 108.519 |
Electronic state