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 | CS | 2A" |
hartrees | |
---|---|
Energy at 0K | -931.890476 |
Energy at 298.15K | -931.890707 |
HF Energy | -931.679054 |
Nuclear repulsion energy | 126.720392 |
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' | 664 | 664 | ||||
2 | A' | 395 | 395 | ||||
3 | A' | 223 | 223 |
A | B | C |
---|---|---|
0.80835 | 0.12516 | 0.10838 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.769 | -1.249 | 0.000 |
S2 | 0.000 | 0.916 | 0.000 |
O3 | 1.634 | 0.822 | 0.000 |
Cl1 | S2 | O3 | |
---|---|---|---|
Cl1 | 2.2969 | 3.1728 | S2 | 2.2969 | 1.6371 | O3 | 3.1728 | 1.6371 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | S2 | O3 | 106.301 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | Cl | -0.223 | |||
2 | S | 0.614 | |||
3 | O | -0.390 |
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> | 96.853 |
---|---|
(<r2>)1/2 | 9.841 |