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 | -147.094920 |
Energy at 298.15K | |
HF Energy | -146.702852 |
Nuclear repulsion energy | 48.646968 |
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 | 1741 | 1651 | 74.36 | |||
2 | Σ | 1080 | 1024 | 0.17 | |||
3 | Π | 317 | 300 | 2.02 | |||
3 | Π | 317 | 300 | 2.02 |
B |
---|
0.43872 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -1.272 |
N2 | 0.000 | 0.000 | -0.072 |
N3 | 0.000 | 0.000 | 1.163 |
C1 | N2 | N3 | |
---|---|---|---|
C1 | 1.2005 | 2.4349 | N2 | 1.2005 | 1.2345 | N3 | 2.4349 | 1.2345 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | N3 | 180.000 |