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 | 1A' |
hartrees | |
---|---|
Energy at 0K | -958.173078 |
Energy at 298.15K | -958.173532 |
HF Energy | -958.173078 |
Nuclear repulsion energy | 145.387080 |
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' | 798 | 766 | 83.55 | |||
2 | A' | 521 | 500 | 51.57 | |||
3 | A' | 249 | 239 | 2.22 |
A | B | C |
---|---|---|
0.72301 | 0.14894 | 0.12350 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.829 | 0.000 |
F2 | 1.596 | 0.470 | 0.000 |
Cl3 | -0.845 | -1.029 | 0.000 |
S1 | F2 | Cl3 | |
---|---|---|---|
S1 | 1.6359 | 2.0405 | F2 | 1.6359 | 2.8643 | Cl3 | 2.0405 | 2.8643 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | S1 | Cl3 | 101.792 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | S | 0.436 | |||
2 | F | -0.311 | |||
3 | Cl | -0.125 |
x | y | z | Total | |
---|---|---|---|---|
-0.611 | 0.724 | 0.000 | 0.947 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 4.044 | 1.378 | 0.000 |
y | 1.378 | 5.049 | 0.000 |
z | 0.000 | 0.000 | 2.271 |
<r2> | 84.573 |
---|---|
(<r2>)1/2 | 9.196 |