| |
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 | -95.706405 |
| Energy at 298.15K | -95.712016 |
| HF Energy | -95.255199 |
| Nuclear repulsion energy | 41.917148 |
| 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' | 3492 | 3376 | ||||
| 2 | A' | 3076 | 2974 | ||||
| 3 | A' | 2996 | 2897 | ||||
| 4 | A' | 1661 | 1606 | ||||
| 5 | A' | 1510 | 1459 | ||||
| 6 | A' | 1459 | 1411 | ||||
| 7 | A' | 1178 | 1138 | ||||
| 8 | A' | 1059 | 1024 | ||||
| 9 | A' | 854 | 826 | ||||
| 10 | A" | 3573 | 3455 | ||||
| 11 | A" | 3112 | 3009 | ||||
| 12 | A" | 1529 | 1478 | ||||
| 13 | A" | 1352 | 1307 | ||||
| 14 | A" | 972 | 939 | ||||
| 15 | A" | 289 | 280 |
| A | B | C |
|---|---|---|
| 3.44523 | 0.75573 | 0.72716 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.051 | 0.708 | 0.000 |
| N2 | 0.051 | -0.762 | 0.000 |
| H3 | -0.945 | 1.168 | 0.000 |
| H4 | 0.591 | 1.063 | 0.880 |
| H5 | 0.591 | 1.063 | -0.880 |
| H6 | -0.453 | -1.106 | -0.810 |
| H7 | -0.453 | -1.106 | 0.810 |
| C1 | N2 | H3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.4704 | 1.0974 | 1.0917 | 1.0917 | 2.0502 | 2.0502 | N2 | 1.4704 | 2.1721 | 2.0970 | 2.0970 | 1.0145 | 1.0145 | H3 | 1.0974 | 2.1721 | 1.7733 | 1.7733 | 2.4638 | 2.4638 | H4 | 1.0917 | 2.0970 | 1.7733 | 1.7605 | 2.9416 | 2.4084 | H5 | 1.0917 | 2.0970 | 1.7733 | 1.7605 | 2.4084 | 2.9416 | H6 | 2.0502 | 1.0145 | 2.4638 | 2.9416 | 2.4084 | 1.6203 | H7 | 2.0502 | 1.0145 | 2.4638 | 2.4084 | 2.9416 | 1.6203 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 109.829 | C1 | N2 | H7 | 109.829 | |
| N2 | C1 | H3 | 114.767 | N2 | C1 | H4 | 108.971 | |
| N2 | C1 | H5 | 108.971 | H3 | C1 | H4 | 108.206 | |
| H3 | C1 | H5 | 108.206 | H4 | C1 | H5 | 107.482 | |
| H6 | N2 | H7 | 105.991 |