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 | -506.608067 |
Energy at 298.15K | -506.608855 |
HF Energy | -506.264921 |
Nuclear repulsion energy | 78.007971 |
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 | 1493 | 1441 | 479.26 | |||
2 | Σ | 698 | 674 | 41.67 | |||
3 | Π | 382 | 369 | 0.43 | |||
3 | Π | 382 | 369 | 0.43 |
B |
---|
0.19536 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | -1.810 |
N2 | 0.000 | 0.000 | -0.596 |
S3 | 0.000 | 0.000 | 1.053 |
N1 | N2 | S3 | |
---|---|---|---|
N1 | 1.2134 | 2.8627 | N2 | 1.2134 | 1.6493 | S3 | 2.8627 | 1.6493 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | S3 | 180.000 |