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 | 2A" |
hartrees | |
---|---|
Energy at 0K | -610.171447 |
Energy at 298.15K | |
HF Energy | -610.001503 |
Nuclear repulsion energy | 92.743719 |
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' | 1361 | 1291 | 259.83 | |||
2 | A' | 512 | 486 | 40.16 | |||
3 | A' | 323i | 306i | 235.28 |
A | B | C |
---|---|---|
2.44100 | 0.19367 | 0.17944 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.598 | -0.845 | 0.000 |
O2 | 0.000 | 0.828 | 0.000 |
O3 | 1.271 | 0.967 | 0.000 |
Cl1 | O2 | O3 | |
---|---|---|---|
Cl1 | 1.7762 | 2.6033 | O2 | 1.7762 | 1.2789 | O3 | 2.6033 | 1.2789 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | O2 | O3 | 115.924 |