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 | -933.324690 |
Energy at 298.15K | -933.320207 |
HF Energy | -933.589430 |
Nuclear repulsion energy | 139.039102 |
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' | 1169 | 1129 | 71.64 | |||
2 | A' | 474 | 457 | 95.13 | |||
3 | A' | 291 | 281 | 2.97 |
A | B | C |
---|---|---|
1.08309 | 0.14553 | 0.12829 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.693 | -1.163 | 0.000 |
S2 | 0.000 | 0.814 | 0.000 |
O3 | 1.473 | 0.844 | 0.000 |
Cl1 | S2 | O3 | |
---|---|---|---|
Cl1 | 2.0954 | 2.9535 | S2 | 2.0954 | 1.4733 | O3 | 2.9535 | 1.4733 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | S2 | O3 | 110.415 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | Cl | -0.157 | |||
2 | S | 0.325 | |||
3 | O | -0.168 |
x | y | z | Total | |
---|---|---|---|---|
-1.124 | 0.900 | 0.000 | 1.440 | |
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> | 83.678 |
---|---|
(<r2>)1/2 | 9.148 |