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 | -876.621044 |
Energy at 298.15K | -876.621965 |
HF Energy | -876.397826 |
Nuclear repulsion energy | 132.026712 |
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' | 1246 | 1195 | 92.16 | |||
2 | A' | 489 | 469 | 169.60 | |||
3 | A' | 299 | 287 | 3.94 |
A | B | C |
---|---|---|
1.08079 | 0.14739 | 0.12970 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.836 | 0.000 |
O2 | 1.476 | 0.846 | 0.000 |
Cl3 | -0.695 | -1.136 | 0.000 |
P1 | O2 | Cl3 | |
---|---|---|---|
P1 | 1.4764 | 2.0910 | O2 | 1.4764 | 2.9398 | Cl3 | 2.0910 | 2.9398 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | P1 | Cl3 | 109.792 |