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 | 3Σ- |
hartrees | |
---|---|
Energy at 0K | -147.086096 |
Energy at 298.15K | |
HF Energy | -146.691536 |
Nuclear repulsion energy | 48.486511 |
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 | 1715 | 1638 | 65.33 | |||
2 | Σ | 1102 | 1053 | 0.06 | |||
3 | Π | 392 | 375 | 2.33 | |||
3 | Π | 392 | 375 | 2.33 |
B |
---|
0.43581 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -1.278 |
N2 | 0.000 | 0.000 | -0.070 |
N3 | 0.000 | 0.000 | 1.166 |
C1 | N2 | N3 | |
---|---|---|---|
C1 | 1.2074 | 2.4432 | N2 | 1.2074 | 1.2358 | N3 | 2.4432 | 1.2358 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | N3 | 180.000 |