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 | -167.616338 |
Energy at 298.15K | -167.616337 |
HF Energy | -167.169551 |
Nuclear repulsion energy | 52.065976 |
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 | 2482 | 2359 | 981.77 | |||
2 | Σ | 1302 | 1237 | 1.77 | |||
3 | Π | 627 | 596 | 17.97 | |||
3 | Π | 581 | 552 | 61.05 |
B |
---|
0.39001 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | -1.273 |
C2 | 0.000 | 0.000 | -0.025 |
O3 | 0.000 | 0.000 | 1.133 |
N1 | C2 | O3 | |
---|---|---|---|
N1 | 1.2479 | 2.4058 | C2 | 1.2479 | 1.1578 | O3 | 2.4058 | 1.1578 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | O3 | 180.000 |