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 | -875.556841 |
Energy at 298.15K | -875.557752 |
HF Energy | -875.115436 |
Nuclear repulsion energy | 130.101620 |
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' | 1176 | 1120 | 53.85 | |||
2 | A' | 493 | 469 | 173.38 | |||
3 | A' | 296 | 282 | 6.07 |
A | B | C |
---|---|---|
1.04277 | 0.14364 | 0.12625 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.844 | 0.000 |
O2 | 1.508 | 0.851 | 0.000 |
Cl3 | -0.710 | -1.145 | 0.000 |
P1 | O2 | Cl3 | |
---|---|---|---|
P1 | 1.5082 | 2.1123 | O2 | 1.5082 | 2.9842 | Cl3 | 2.1123 | 2.9842 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | P1 | Cl3 | 109.903 |