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 | -147.093459 |
Energy at 298.15K | -147.093312 |
HF Energy | -146.654025 |
Nuclear repulsion energy | 52.602026 |
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 | 1685 | 1576 | 12.29 | |||
2 | A1 | 1174 | 1098 | 27.30 | |||
3 | B2 | 1083 | 1012 | 0.04 |
A | B | C |
---|---|---|
1.49141 | 1.33537 | 0.70454 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.858 |
N2 | 0.000 | 0.635 | -0.368 |
N3 | 0.000 | -0.635 | -0.368 |
C1 | N2 | N3 | |
---|---|---|---|
C1 | 1.3807 | 1.3807 | N2 | 1.3807 | 1.2706 | N3 | 1.3807 | 1.2706 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | N3 | 62.605 | C1 | N3 | N2 | 62.605 | |
N2 | C1 | N3 | 54.790 |