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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -1209.946606 |
Energy at 298.15K | -1209.946428 |
HF Energy | -1209.946606 |
Nuclear repulsion energy | 166.857947 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 504 | 485 | 91.90 | |||
2 | A1 | 193 | 186 | 2.74 | |||
3 | B2 | 499 | 480 | 212.58 |
A | B | C |
---|---|---|
0.48166 | 0.09069 | 0.07632 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.934 |
Cl2 | 0.000 | 1.627 | -0.385 |
Cl3 | 0.000 | -1.627 | -0.385 |
Si1 | Cl2 | Cl3 | |
---|---|---|---|
Si1 | 2.0940 | 2.0940 | Cl2 | 2.0940 | 3.2539 | Cl3 | 2.0940 | 3.2539 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | Si1 | Cl3 | 101.961 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | Si | 0.296 | |||
2 | Cl | -0.148 | |||
3 | Cl | -0.148 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 1.280 | 1.280 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 5.133 | 0.000 | 0.000 |
y | 0.000 | 9.894 | 0.000 |
z | 0.000 | 0.000 | 7.279 |
<r2> | 132.057 |
---|---|
(<r2>)1/2 | 11.492 |