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 | -147.021134 |
Energy at 298.15K | |
HF Energy | -146.672005 |
Nuclear repulsion energy | 48.321342 |
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 | 1641 | 1513 | 10.16 | |||
2 | Σ | 1173 | 1081 | 2.22 | |||
3 | Π | 394 | 364 | 3.95 | |||
3 | Π | 394 | 364 | 3.95 |
B |
---|
0.43270 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -1.286 |
N2 | 0.000 | 0.000 | -0.064 |
N3 | 0.000 | 0.000 | 1.167 |
C1 | N2 | N3 | |
---|---|---|---|
C1 | 1.2218 | 2.4525 | N2 | 1.2218 | 1.2308 | N3 | 2.4525 | 1.2308 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | N3 | 180.000 |