| |
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 | -95.577197 |
| Energy at 298.15K | -95.582890 |
| HF Energy | -95.221340 |
| Nuclear repulsion energy | 42.039732 |
| 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' | 3580 | 3357 | 1.14 | |||
| 2 | A' | 3166 | 2968 | 44.24 | |||
| 3 | A' | 3072 | 2880 | 73.64 | |||
| 4 | A' | 1719 | 1612 | 22.57 | |||
| 5 | A' | 1562 | 1465 | 6.10 | |||
| 6 | A' | 1517 | 1422 | 3.09 | |||
| 7 | A' | 1224 | 1147 | 12.65 | |||
| 8 | A' | 1102 | 1033 | 7.52 | |||
| 9 | A' | 905 | 848 | 155.65 | |||
| 10 | A" | 3670 | 3441 | 0.21 | |||
| 11 | A" | 3207 | 3007 | 34.52 | |||
| 12 | A" | 1581 | 1482 | 1.23 | |||
| 13 | A" | 1398 | 1311 | 0.01 | |||
| 14 | A" | 999 | 936 | 0.16 | |||
| 15 | A" | 337 | 316 | 43.07 |
| A | B | C |
|---|---|---|
| 3.45568 | 0.76133 | 0.73275 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.052 | 0.704 | 0.000 |
| N2 | 0.052 | -0.760 | 0.000 |
| H3 | -0.940 | 1.171 | 0.000 |
| H4 | 0.590 | 1.059 | 0.878 |
| H5 | 0.590 | 1.059 | -0.878 |
| H6 | -0.458 | -1.097 | -0.808 |
| H7 | -0.458 | -1.097 | 0.808 |
| C1 | N2 | H3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.4642 | 1.0964 | 1.0894 | 1.0894 | 2.0389 | 2.0389 | N2 | 1.4642 | 2.1710 | 2.0907 | 2.0907 | 1.0133 | 1.0133 | H3 | 1.0964 | 2.1710 | 1.7675 | 1.7675 | 2.4553 | 2.4553 | H4 | 1.0894 | 2.0907 | 1.7675 | 1.7567 | 2.9312 | 2.3986 | H5 | 1.0894 | 2.0907 | 1.7675 | 1.7567 | 2.3986 | 2.9312 | H6 | 2.0389 | 1.0133 | 2.4553 | 2.9312 | 2.3986 | 1.6159 | H7 | 2.0389 | 1.0133 | 2.4553 | 2.3986 | 2.9312 | 1.6159 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 109.414 | C1 | N2 | H7 | 109.414 | |
| N2 | C1 | H3 | 115.204 | N2 | C1 | H4 | 109.030 | |
| N2 | C1 | H5 | 109.030 | H3 | C1 | H4 | 107.923 | |
| H3 | C1 | H5 | 107.923 | H4 | C1 | H5 | 107.464 | |
| H6 | N2 | H7 | 105.758 |
Electronic state