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 | -506.902980 |
Energy at 298.15K | -506.903892 |
HF Energy | -506.405720 |
Nuclear repulsion energy | 80.640678 |
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 | 2191 | 2191 | 355.46 | |||
2 | Σ | 675 | 675 | 49.60 | |||
3 | Π | 442 | 442 | 0.00 | |||
3 | Π | 442 | 442 | 0.00 |
B |
---|
0.20773 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | -1.739 |
N2 | 0.000 | 0.000 | -0.607 |
S3 | 0.000 | 0.000 | 1.026 |
N1 | N2 | S3 | |
---|---|---|---|
N1 | 1.1317 | 2.7648 | N2 | 1.1317 | 1.6331 | S3 | 2.7648 | 1.6331 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | S3 | 180.000 |