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 | 1A' |
hartrees | |
---|---|
Energy at 0K | -473.208024 |
Energy at 298.15K | |
HF Energy | -472.906987 |
Nuclear repulsion energy | 49.074919 |
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' | 3806 | 3806 | ||||
2 | A' | 1171 | 1171 | ||||
3 | A' | 847 | 847 |
A | B | C |
---|---|---|
21.55932 | 0.53707 | 0.52401 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.037 | -0.610 | 0.000 |
O2 | 0.037 | 1.050 | 0.000 |
H3 | -0.883 | 1.359 | 0.000 |
S1 | O2 | H3 | |
---|---|---|---|
S1 | 1.6594 | 2.1732 | O2 | 1.6594 | 0.9709 | H3 | 2.1732 | 0.9709 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | S | 0.211 | |||
2 | O | -0.602 | |||
3 | H | 0.391 |
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 28.930 |
---|---|
(<r2>)1/2 | 5.379 |