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 | -572.339310 |
Energy at 298.15K | -572.338884 |
HF Energy | -572.063515 |
Nuclear repulsion energy | 73.221358 |
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' | 1925 | 1925 | ||||
2 | A' | 922 | 922 | ||||
3 | A' | 370 | 370 |
A | B | C |
---|---|---|
4.82596 | 0.16534 | 0.15986 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.510 | -0.997 | 0.000 |
C2 | 0.000 | 0.925 | 0.000 |
O3 | 1.084 | 1.426 | 0.000 |
Cl1 | C2 | O3 | |
---|---|---|---|
Cl1 | 1.9886 | 2.9007 | C2 | 1.9886 | 1.1944 | O3 | 2.9007 | 1.1944 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | C2 | O3 | 129.683 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | Cl | -0.013 | |||
2 | C | 0.397 | |||
3 | O | -0.384 |
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 67.486 |
---|---|
(<r2>)1/2 | 8.215 |