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 | -875.513752 |
Energy at 298.15K | -875.514676 |
HF Energy | -875.081620 |
Nuclear repulsion energy | 131.735631 |
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' | 1195 | 1124 | 81.20 | |||
2 | A' | 501 | 471 | 201.30 | |||
3 | A' | 303 | 285 | 7.43 |
A | B | C |
---|---|---|
1.06177 | 0.14775 | 0.12970 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.831 | 0.000 |
O2 | 1.497 | 0.833 | 0.000 |
Cl3 | -0.705 | -1.125 | 0.000 |
P1 | O2 | Cl3 | |
---|---|---|---|
P1 | 1.4974 | 2.0790 | O2 | 1.4974 | 2.9469 | Cl3 | 2.0790 | 2.9469 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | P1 | Cl3 | 109.907 |