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 | -524.312605 |
Energy at 298.15K | -524.313387 |
HF Energy | -524.007590 |
Nuclear repulsion energy | 84.754316 |
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' | 1529 | 1529 | 544.22 | |||
2 | A' | 766 | 766 | 76.76 | |||
3 | A' | 450 | 450 | 0.38 |
A | B | C |
---|---|---|
6.82240 | 0.20126 | 0.19550 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.660 | 0.000 |
S2 | -0.524 | -0.929 | 0.000 |
O3 | 1.047 | 1.281 | 0.000 |
N1 | S2 | O3 | |
---|---|---|---|
N1 | 1.6726 | 1.2177 | S2 | 1.6726 | 2.7112 | O3 | 1.2177 | 2.7112 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S2 | N1 | O3 | 138.921 |