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 | -597.793555 |
Energy at 298.15K | -597.794183 |
HF Energy | -597.793555 |
Nuclear repulsion energy | 110.974627 |
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 | 834 | 800 | 51.56 | |||
2 | A1 | 312 | 299 | 5.45 | |||
3 | B2 | 824 | 790 | 109.73 |
A | B | C |
---|---|---|
0.88767 | 0.28647 | 0.21658 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.548 |
F2 | 0.000 | 1.237 | -0.487 |
F3 | 0.000 | -1.237 | -0.487 |
S1 | F2 | F3 | |
---|---|---|---|
S1 | 1.6131 | 1.6131 | F2 | 1.6131 | 2.4737 | F3 | 1.6131 | 2.4737 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | S1 | F3 | 100.131 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | S | 0.632 | |||
2 | F | -0.316 | |||
3 | F | -0.316 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 1.183 | 1.183 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 1.802 | 0.000 | 0.000 |
y | 0.000 | 3.049 | 0.000 |
z | 0.000 | 0.000 | 2.389 |
<r2> | 50.768 |
---|---|
(<r2>)1/2 | 7.125 |