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 | -167.549634 |
Energy at 298.15K | -167.549590 |
HF Energy | -167.127571 |
Nuclear repulsion energy | 51.976274 |
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 | 2262 | 2105 | 422.25 | |||
2 | Σ | 1358 | 1264 | 6.79 | |||
3 | Π | 587 | 546 | 20.79 | |||
3 | Π | 551 | 512 | 53.01 |
B |
---|
0.38928 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | -1.251 |
C2 | 0.000 | 0.000 | -0.063 |
O3 | 0.000 | 0.000 | 1.142 |
N1 | C2 | O3 | |
---|---|---|---|
N1 | 1.1884 | 2.3927 | C2 | 1.1884 | 1.2043 | O3 | 2.3927 | 1.2043 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | O3 | 180.000 |