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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 | -871.308774 |
Energy at 298.15K | -871.309745 |
HF Energy | -870.970540 |
Nuclear repulsion energy | 133.254035 |
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' | 1353 | 1259 | 76.37 | |||
2 | A' | 514 | 478 | 200.03 | |||
3 | A' | 326 | 303 | 7.53 |
A | B | C |
---|---|---|
1.10947 | 0.15004 | 0.13217 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.821 | 0.000 |
O2 | 1.470 | 0.843 | 0.000 |
Cl3 | -0.692 | -1.121 | 0.000 |
P1 | O2 | Cl3 | |
---|---|---|---|
P1 | 1.4703 | 2.0624 | O2 | 1.4703 | 2.9212 | Cl3 | 2.0624 | 2.9212 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | P1 | Cl3 | 110.438 |