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 | -399.359879 |
Energy at 298.15K | -399.357693 |
Nuclear repulsion energy | 12.763094 |
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 | 1938 | 1870 | 0.36 | |||
2 | A1 | 851 | 821 | 0.27 | |||
3 | B2 | 1955 | 1887 | 0.65 |
A | B | C |
---|---|---|
5.33310 | 4.38705 | 2.40702 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.104 |
H2 | 0.000 | 0.977 | -0.836 |
H3 | 0.000 | -0.977 | -0.836 |
S1 | H2 | H3 | |
---|---|---|---|
S1 | 1.3555 | 1.3555 | H2 | 1.3555 | 1.9534 | H3 | 1.3555 | 1.9534 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | S1 | H3 | 92.194 |
Electronic state
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | S | -0.199 | |||
2 | H | 0.099 | |||
3 | H | 0.099 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | -1.294 | 1.294 | |
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> | 12.103 |
---|---|
(<r2>)1/2 | 3.479 |