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 | -398.675028 |
Energy at 298.15K | -398.672869 |
Nuclear repulsion energy | 13.029615 |
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 | 2076 | 1874 | 2.39 | |||
2 | A1 | 963 | 869 | 4.25 | |||
3 | B2 | 2091 | 1887 | 3.83 |
A | B | C |
---|---|---|
5.79193 | 4.41363 | 2.50485 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.100 |
H2 | 0.000 | 0.974 | -0.802 |
H3 | 0.000 | -0.974 | -0.802 |
S1 | H2 | H3 | |
---|---|---|---|
S1 | 1.3273 | 1.3273 | H2 | 1.3273 | 1.9475 | H3 | 1.3273 | 1.9475 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | S1 | H3 | 94.382 |
Electronic state
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | S | -0.134 | -0.345 | ||
2 | H | 0.067 | 0.173 | ||
3 | H | 0.067 | 0.173 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | -1.393 | 1.393 | |
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> | 12.240 |
---|---|
(<r2>)1/2 | 3.499 |