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 | -167.590819 |
Energy at 298.15K | -167.590762 |
HF Energy | -167.125776 |
Nuclear repulsion energy | 51.544691 |
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 | 2329 | 2240 | ||||
2 | Σ | 1293 | 1244 | ||||
3 | Π | 583 | 561 | ||||
3 | Π | 549 | 528 |
B |
---|
0.38261 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | -1.283 |
C2 | 0.000 | 0.000 | -0.031 |
O3 | 0.000 | 0.000 | 1.146 |
N1 | C2 | O3 | |
---|---|---|---|
N1 | 1.2521 | 2.4288 | C2 | 1.2521 | 1.1766 | O3 | 2.4288 | 1.1766 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | O3 | 180.000 |