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 | -36.889809 |
Energy at 298.15K | -36.890501 |
HF Energy | -36.615201 |
Nuclear repulsion energy | 24.709130 |
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' | 934 | 912 | 51.54 | |||
2 | A' | 387 | 377 | 129.93 | |||
3 | A' | 226 | 221 | 8.97 |
A | B | C |
---|---|---|
0.88420 | 0.12104 | 0.10647 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.936 | 0.000 |
O2 | 1.610 | 0.931 | 0.000 |
Cl3 | -0.757 | -1.264 | 0.000 |
P1 | O2 | Cl3 | |
---|---|---|---|
P1 | 1.6097 | 2.3262 | O2 | 1.6097 | 3.2282 | Cl3 | 2.3262 | 3.2282 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | P1 | Cl3 | 108.845 |