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 | 2Π |
hartrees | |
---|---|
Energy at 0K | -487.544637 |
Energy at 298.15K | -487.544373 |
Nuclear repulsion energy | 69.181219 |
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 | 2586 | 2409 | 0.56 | |||
2 | Σ | 661 | 615 | 25.38 | |||
3 | Π | 509 | 474 | 2.54 | |||
3 | Π | 483 | 450 | 3.08 |
B |
---|
0.19171 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.679 |
S2 | 0.000 | 0.000 | 1.055 |
N3 | 0.000 | 0.000 | -1.829 |
C1 | S2 | N3 | |
---|---|---|---|
C1 | 1.7332 | 1.1505 | S2 | 1.7332 | 2.8837 | N3 | 1.1505 | 2.8837 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S2 | C1 | N3 | 180.000 |