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 | 1Σ |
hartrees | |
---|---|
Energy at 0K | -506.834944 |
Energy at 298.15K | -506.835884 |
HF Energy | -506.417889 |
Nuclear repulsion energy | 82.162670 |
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 | 2321 | 2156 | 431.85 | |||
2 | Σ | 715 | 664 | 67.18 | |||
3 | Π | 452 | 420 | 1.47 | |||
3 | Π | 452 | 420 | 1.47 |
B |
---|
0.21559 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | -1.706 |
N2 | 0.000 | 0.000 | -0.597 |
S3 | 0.000 | 0.000 | 1.007 |
N1 | N2 | S3 | |
---|---|---|---|
N1 | 1.1093 | 2.7135 | N2 | 1.1093 | 1.6042 | S3 | 2.7135 | 1.6042 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | S3 | 180.000 |