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 | -933.186732 |
Energy at 298.15K | |
HF Energy | -933.031836 |
Nuclear repulsion energy | 137.787651 |
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' | 1184 | 1184 | 99.16 | |||
2 | A' | 458 | 458 | 108.93 | |||
3 | A' | 281 | 281 | 6.03 |
A | B | C |
---|---|---|
1.07429 | 0.14267 | 0.12594 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.701 | -1.172 | 0.000 |
S2 | 0.000 | 0.816 | 0.000 |
O3 | 1.490 | 0.859 | 0.000 |
Cl1 | S2 | O3 | |
---|---|---|---|
Cl1 | 2.1084 | 2.9884 | S2 | 2.1084 | 1.4908 | O3 | 2.9884 | 1.4908 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | S2 | O3 | 111.097 |