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 | -602.252231 |
Energy at 298.15K | -602.252947 |
HF Energy | -602.162156 |
Nuclear repulsion energy | 91.454905 |
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' | 1268 | 1127 | 9.26 | |||
2 | A' | 757 | 673 | 33.25 | |||
3 | A' | 409 | 364 | 7.34 |
A | B | C |
---|---|---|
1.94040 | 0.19939 | 0.18081 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.632 | -0.848 | 0.000 |
O2 | 0.000 | 0.871 | 0.000 |
O3 | 1.344 | 0.931 | 0.000 |
Cl1 | O2 | O3 | |
---|---|---|---|
Cl1 | 1.8310 | 2.6587 | O2 | 1.8310 | 1.3449 | O3 | 2.6587 | 1.3449 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | O2 | O3 | 112.782 |