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 | -1254.865777 |
Energy at 298.15K | -1254.866055 |
HF Energy | -1254.475396 |
Nuclear repulsion energy | 183.431940 |
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' | 666 | 628 | 18.29 | |||
2 | A' | 431 | 406 | 101.35 | |||
3 | A' | 215 | 203 | 4.88 |
A | B | C |
---|---|---|
0.61111 | 0.09241 | 0.08027 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -1.582 | -0.603 | 0.000 |
S2 | 0.000 | 0.770 | 0.000 |
S3 | 1.681 | -0.129 | 0.000 |
Cl1 | S2 | S3 | |
---|---|---|---|
Cl1 | 2.0950 | 3.2967 | S2 | 2.0950 | 1.9062 | S3 | 3.2967 | 1.9062 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | S2 | S3 | 110.869 |
Electronic state