| |
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 | -95.508743 |
| Energy at 298.15K | -95.514444 |
| HF Energy | -95.209343 |
| Nuclear repulsion energy | 42.029088 |
| 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' | 3568 | 3303 | 0.83 | |||
| 2 | A' | 3167 | 2932 | 42.47 | |||
| 3 | A' | 3074 | 2846 | 77.80 | |||
| 4 | A' | 1757 | 1627 | 27.52 | |||
| 5 | A' | 1575 | 1458 | 6.56 | |||
| 6 | A' | 1532 | 1418 | 1.95 | |||
| 7 | A' | 1237 | 1145 | 13.73 | |||
| 8 | A' | 1115 | 1032 | 9.23 | |||
| 9 | A' | 923 | 855 | 170.86 | |||
| 10 | A" | 3653 | 3382 | 0.02 | |||
| 11 | A" | 3207 | 2969 | 34.24 | |||
| 12 | A" | 1592 | 1474 | 1.99 | |||
| 13 | A" | 1414 | 1309 | 0.03 | |||
| 14 | A" | 1011 | 936 | 0.01 | |||
| 15 | A" | 337 | 312 | 47.41 |
| A | B | C |
|---|---|---|
| 3.44622 | 0.76231 | 0.73322 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.051 | 0.704 | 0.000 |
| N2 | 0.051 | -0.759 | 0.000 |
| H3 | -0.943 | 1.170 | 0.000 |
| H4 | 0.591 | 1.059 | 0.880 |
| H5 | 0.591 | 1.059 | -0.880 |
| H6 | -0.454 | -1.101 | -0.810 |
| H7 | -0.454 | -1.101 | 0.810 |
| C1 | N2 | H3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.4623 | 1.0987 | 1.0914 | 1.0914 | 2.0415 | 2.0415 | N2 | 1.4623 | 2.1703 | 2.0897 | 2.0897 | 1.0144 | 1.0144 | H3 | 1.0987 | 2.1703 | 1.7721 | 1.7721 | 2.4604 | 2.4604 | H4 | 1.0914 | 2.0897 | 1.7721 | 1.7600 | 2.9343 | 2.3995 | H5 | 1.0914 | 2.0897 | 1.7721 | 1.7600 | 2.3995 | 2.9343 | H6 | 2.0415 | 1.0144 | 2.4604 | 2.9343 | 2.3995 | 1.6208 | H7 | 2.0415 | 1.0144 | 2.4604 | 2.3995 | 2.9343 | 1.6208 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 109.705 | C1 | N2 | H7 | 109.705 | |
| N2 | C1 | H3 | 115.132 | N2 | C1 | H4 | 108.967 | |
| N2 | C1 | H5 | 108.967 | H3 | C1 | H4 | 108.021 | |
| H3 | C1 | H5 | 108.021 | H4 | C1 | H5 | 107.473 | |
| H6 | N2 | H7 | 106.052 |
Electronic state