Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -11.059575 |
Energy at 298.15K | -11.057409 |
Nuclear repulsion energy | 4.912974 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 1930 | 1761 | 12.05 | |||
2 | A1 | 926 | 845 | 4.45 | |||
3 | B2 | 1960 | 1789 | 5.90 |
A | B | C |
---|---|---|
5.60664 | 4.08954 | 2.36470 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.229 |
H2 | 0.000 | 1.012 | -0.688 |
H3 | 0.000 | -1.012 | -0.688 |
S1 | H2 | H3 | |
---|---|---|---|
S1 | 1.3652 | 1.3652 | H2 | 1.3652 | 2.0232 | H3 | 1.3652 | 2.0232 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | S1 | H3 | 95.630 |
Electronic state
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | S | -0.144 | |||
2 | H | 0.072 | |||
3 | H | 0.072 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | -1.882 | 1.882 | |
CHELPG | ||||
AIM | ||||
ESP |
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> | 11.934 |
---|---|
(<r2>)1/2 | 3.455 |