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 | 2A" |
hartrees | |
---|---|
Energy at 0K | -610.469048 |
Energy at 298.15K | -610.469424 |
HF Energy | -610.469048 |
Nuclear repulsion energy | 88.890463 |
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' | 1494 | 1434 | 253.72 | |||
2 | A' | 462 | 443 | 21.74 | |||
3 | A' | 197 | 189 | 35.48 |
A | B | C |
---|---|---|
2.50193 | 0.17060 | 0.15971 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.597 | -0.856 | 0.000 |
O2 | 0.000 | 0.826 | 0.000 |
O3 | 1.268 | 0.993 | 0.000 |
Cl1 | O2 | O3 | |
---|---|---|---|
Cl1 | 1.7848 | 2.6262 | O2 | 1.7848 | 1.2793 | O3 | 2.6262 | 1.2793 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | O2 | O3 | 117.025 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | Cl | -0.058 | |||
2 | O | 0.017 | |||
3 | O | 0.042 |
x | y | z | Total | |
---|---|---|---|---|
0.528 | 1.137 | 0.000 | 1.254 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 3.609 | 2.335 | 0.000 |
y | 2.335 | 5.470 | 0.000 |
z | 0.000 | 0.000 | 1.451 |
<r2> | 66.118 |
---|---|
(<r2>)1/2 | 8.131 |