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 | 1A' |
hartrees | |
---|---|
Energy at 0K | -875.625538 |
Energy at 298.15K | -875.626488 |
HF Energy | -875.153401 |
Nuclear repulsion energy | 131.900811 |
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' | 1279 | 1220 | 107.16 | |||
2 | A' | 506 | 483 | 189.36 | |||
3 | A' | 312 | 298 | 6.79 |
A | B | C |
---|---|---|
1.05537 | 0.14809 | 0.12987 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.842 | 0.000 |
O2 | 1.481 | 0.828 | 0.000 |
Cl3 | -0.697 | -1.133 | 0.000 |
P1 | O2 | Cl3 | |
---|---|---|---|
P1 | 1.4806 | 2.0937 | O2 | 1.4806 | 2.9301 | Cl3 | 2.0937 | 2.9301 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | P1 | Cl3 | 108.914 |