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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 | -875.618398 |
Energy at 298.15K | -875.619314 |
HF Energy | -875.133575 |
Nuclear repulsion energy | 130.294597 |
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' | 1215 | 1171 | 103.43 | |||
2 | A' | 488 | 470 | 178.44 | |||
3 | A' | 298 | 287 | 4.27 |
A | B | C |
---|---|---|
1.02707 | 0.14468 | 0.12682 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.851 | 0.000 |
O2 | 1.501 | 0.836 | 0.000 |
Cl3 | -0.707 | -1.144 | 0.000 |
P1 | O2 | Cl3 | |
---|---|---|---|
P1 | 1.5014 | 2.1172 | O2 | 1.5014 | 2.9658 | Cl3 | 2.1172 | 2.9658 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | P1 | Cl3 | 108.899 |