Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -870.957952 |
Energy at 298.15K | -870.958714 |
HF Energy | -870.716860 |
Nuclear repulsion energy | 121.610977 |
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' | 1186 | 1116 | 60.26 | |||
2 | A' | 393 | 370 | 108.50 | |||
3 | A' | 249 | 234 | 6.99 |
A | B | C |
---|---|---|
0.93410 | 0.12289 | 0.10860 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.941 | 0.000 |
O2 | 1.545 | 0.945 | 0.000 |
Cl3 | -0.727 | -1.275 | 0.000 |
P1 | O2 | Cl3 | |
---|---|---|---|
P1 | 1.5448 | 2.3327 | O2 | 1.5448 | 3.1762 | Cl3 | 2.3327 | 3.1762 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | P1 | Cl3 | 108.276 |