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 | -875.543389 |
Energy at 298.15K | -875.544357 |
HF Energy | -875.084735 |
Nuclear repulsion energy | 133.176819 |
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' | 1327 | 1236 | 138.29 | |||
2 | A' | 518 | 483 | 202.51 | |||
3 | A' | 321 | 299 | 7.54 |
A | B | C |
---|---|---|
1.07834 | 0.15101 | 0.13246 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.830 | 0.000 |
O2 | 1.471 | 0.821 | 0.000 |
Cl3 | -0.692 | -1.119 | 0.000 |
P1 | O2 | Cl3 | |
---|---|---|---|
P1 | 1.4714 | 2.0679 | O2 | 1.4714 | 2.9061 | Cl3 | 2.0679 | 2.9061 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | P1 | Cl3 | 109.229 |