| |
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 | -95.587123 |
| Energy at 298.15K | -95.592807 |
| HF Energy | -95.220210 |
| Nuclear repulsion energy | 41.643766 |
| 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' | 3464 | 3301 | ||||
| 2 | A' | 3084 | 2940 | ||||
| 3 | A' | 2990 | 2850 | ||||
| 4 | A' | 1660 | 1582 | ||||
| 5 | A' | 1490 | 1421 | ||||
| 6 | A' | 1452 | 1384 | ||||
| 7 | A' | 1198 | 1142 | ||||
| 8 | A' | 1071 | 1021 | ||||
| 9 | A' | 914 | 871 | ||||
| 10 | A" | 3544 | 3378 | ||||
| 11 | A" | 3126 | 2979 | ||||
| 12 | A" | 1510 | 1439 | ||||
| 13 | A" | 1365 | 1301 | ||||
| 14 | A" | 979 | 933 | ||||
| 15 | A" | 336 | 321 |
| A | B | C |
|---|---|---|
| 3.34723 | 0.75015 | 0.72469 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.056 | 0.705 | 0.000 |
| N2 | 0.056 | -0.769 | 0.000 |
| H3 | -0.948 | 1.186 | 0.000 |
| H4 | 0.603 | 1.067 | 0.890 |
| H5 | 0.603 | 1.067 | -0.890 |
| H6 | -0.493 | -1.084 | -0.808 |
| H7 | -0.493 | -1.084 | 0.808 |
| C1 | N2 | H3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.4737 | 1.1133 | 1.1062 | 1.1062 | 2.0380 | 2.0380 | N2 | 1.4737 | 2.1975 | 2.1127 | 2.1127 | 1.0264 | 1.0264 | H3 | 1.1133 | 2.1975 | 1.7927 | 1.7927 | 2.4517 | 2.4517 | H4 | 1.1062 | 2.1127 | 1.7927 | 1.7806 | 2.9519 | 2.4159 | H5 | 1.1062 | 2.1127 | 1.7927 | 1.7806 | 2.4159 | 2.9519 | H6 | 2.0380 | 1.0264 | 2.4517 | 2.9519 | 2.4159 | 1.6156 | H7 | 2.0380 | 1.0264 | 2.4517 | 2.4159 | 2.9519 | 1.6156 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 107.869 | C1 | N2 | H7 | 107.869 | |
| N2 | C1 | H3 | 115.601 | N2 | C1 | H4 | 109.127 | |
| N2 | C1 | H5 | 109.127 | H3 | C1 | H4 | 107.739 | |
| H3 | C1 | H5 | 107.739 | H4 | C1 | H5 | 107.187 | |
| H6 | N2 | H7 | 103.820 |