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 | -572.604202 |
Energy at 298.15K | -572.603707 |
HF Energy | -572.162664 |
Nuclear repulsion energy | 78.784466 |
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' | 1974 | 1854 | 592.05 | |||
2 | A' | 651 | 612 | 160.54 | |||
3 | A' | 397 | 373 | 29.24 |
A | B | C |
---|---|---|
5.15160 | 0.19633 | 0.18912 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.512 | -0.885 | 0.000 |
C2 | 0.000 | 0.818 | 0.000 |
O3 | 1.088 | 1.266 | 0.000 |
Cl1 | C2 | O3 | |
---|---|---|---|
Cl1 | 1.7781 | 2.6809 | C2 | 1.7781 | 1.1769 | O3 | 2.6809 | 1.1769 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | C2 | O3 | 129.118 |