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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -437.263454 |
Energy at 298.15K | -437.264840 |
HF Energy | -437.174022 |
Nuclear repulsion energy | 44.575210 |
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 | 3125 | 2976 | 26.08 | |||
2 | A1 | 1531 | 1459 | 6.77 | |||
3 | A1 | 1079 | 1028 | 8.90 | |||
4 | B1 | 1039 | 990 | 52.73 | |||
5 | B2 | 3216 | 3063 | 6.57 | |||
6 | B2 | 1030 | 981 | 6.78 |
A | B | C |
---|---|---|
9.82722 | 0.58428 | 0.55149 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.588 |
C2 | 0.000 | 0.000 | -1.032 |
H3 | 0.000 | 0.923 | -1.610 |
H4 | 0.000 | -0.923 | -1.610 |
S1 | C2 | H3 | H4 | |
---|---|---|---|---|
S1 | 1.6204 | 2.3838 | 2.3838 | C2 | 1.6204 | 1.0885 | 1.0885 | H3 | 2.3838 | 1.0885 | 1.8450 | H4 | 2.3838 | 1.0885 | 1.8450 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C2 | H3 | 122.055 | S1 | C2 | H4 | 122.055 | |
H3 | C2 | H4 | 115.889 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | S | -0.125 | |||
2 | C | -0.223 | |||
3 | H | 0.174 | |||
4 | H | 0.174 |
x | y | z | |
---|---|---|---|
x | 2.564 | 0.000 | 0.000 |
y | 0.000 | 3.481 | 0.000 |
z | 0.000 | 0.000 | 6.368 |
<r2> | 30.917 |
---|---|
(<r2>)1/2 | 5.560 |