| |
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 | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -147.242200 |
| Energy at 298.15K | -147.242033 |
| HF Energy | -146.671258 |
| Nuclear repulsion energy | 52.138806 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1 | 1561 | 1514 | ||||
| 2 | A1 | 1118 | 1084 | ||||
| 3 | B2 | 1008 | 977 |
| A | B | C |
|---|---|---|
| 1.45840 | 1.31735 | 0.69215 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.864 |
| N2 | 0.000 | 0.642 | -0.370 |
| N3 | 0.000 | -0.642 | -0.370 |
| C1 | N2 | N3 | |
|---|---|---|---|
| C1 | 1.3914 | 1.3914 | N2 | 1.3914 | 1.2849 | N3 | 1.3914 | 1.2849 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | N3 | 62.502 | C1 | N3 | N2 | 62.502 | |
| N2 | C1 | N3 | 54.996 |