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 | CS | 2A' |
hartrees | |
---|---|
Energy at 0K | -527.253881 |
Energy at 298.15K | -527.254740 |
HF Energy | -526.738189 |
Nuclear repulsion energy | 87.057779 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 1628 | 1561 | ||||
2 | A' | 821 | 787 | ||||
3 | A' | 517 | 496 |
A | B | C |
---|---|---|
7.32654 | 0.21224 | 0.20627 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.635 | 0.000 |
S2 | -0.511 | -0.903 | 0.000 |
O3 | 1.022 | 1.249 | 0.000 |
N1 | S2 | O3 | |
---|---|---|---|
N1 | 1.6202 | 1.1928 | S2 | 1.6202 | 2.6424 | O3 | 1.1928 | 2.6424 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S2 | N1 | O3 | 139.402 |