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 | C*V | 2Π |
hartrees | |
---|---|
Energy at 0K | -167.630631 |
Energy at 298.15K | -167.630620 |
HF Energy | -167.183657 |
Nuclear repulsion energy | 52.450606 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Σ | 2227 | 2083 | 441.29 | |||
2 | Σ | 1364 | 1275 | 6.46 | |||
3 | Π | 615 | 576 | 19.63 | |||
3 | Π | 569 | 533 | 54.21 |
B |
---|
0.39641 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | -1.260 |
C2 | 0.000 | 0.000 | -0.032 |
O3 | 0.000 | 0.000 | 1.126 |
N1 | C2 | O3 | |
---|---|---|---|
N1 | 1.2276 | 2.3861 | C2 | 1.2276 | 1.1585 | O3 | 2.3861 | 1.1585 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | O3 | 180.000 |