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 | CS | 2A" |
hartrees | |
---|---|
Energy at 0K | -933.611572 |
Energy at 298.15K | -933.612058 |
HF Energy | -933.611572 |
Nuclear repulsion energy | 136.587380 |
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' | 1114 | 1083 | 67.52 | |||
2 | A' | 454 | 442 | 89.23 | |||
3 | A' | 276 | 268 | 3.58 |
A | B | C |
---|---|---|
1.02899 | 0.14131 | 0.12425 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.710 | -1.176 | 0.000 |
S2 | 0.000 | 0.827 | 0.000 |
O3 | 1.509 | 0.844 | 0.000 |
Cl1 | S2 | O3 | |
---|---|---|---|
Cl1 | 2.1251 | 3.0012 | S2 | 2.1251 | 1.5093 | O3 | 3.0012 | 1.5093 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | S2 | O3 | 110.181 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | Cl | -0.176 | |||
2 | S | 0.483 | |||
3 | O | -0.307 |
x | y | z | Total | |
---|---|---|---|---|
-1.144 | 1.152 | 0.000 | 1.624 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 4.733 | 1.878 | 0.000 |
y | 1.878 | 5.921 | 0.000 |
z | 0.000 | 0.000 | 2.148 |
<r2> | 85.908 |
---|---|
(<r2>)1/2 | 9.269 |