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 | -958.304307 |
Energy at 298.15K | -958.304797 |
HF Energy | -958.304307 |
Nuclear repulsion energy | 146.642286 |
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' | 783 | 758 | 99.42 | |||
2 | A' | 537 | 520 | 48.42 | |||
3 | A' | 262 | 254 | 1.45 |
A | B | C |
---|---|---|
0.72692 | 0.15228 | 0.12590 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.824 | 0.000 |
F2 | 1.583 | 0.454 | 0.000 |
Cl3 | -0.838 | -1.016 | 0.000 |
S1 | F2 | Cl3 | |
---|---|---|---|
S1 | 1.6258 | 2.0218 | F2 | 1.6258 | 2.8327 | Cl3 | 2.0218 | 2.8327 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | S1 | Cl3 | 101.346 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | S | 0.312 | |||
2 | F | -0.232 | |||
3 | Cl | -0.080 |
x | y | z | Total | |
---|---|---|---|---|
-0.710 | 0.462 | 0.000 | 0.847 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 4.696 | 1.256 | 0.000 |
y | 1.256 | 5.666 | 0.000 |
z | 0.000 | 0.000 | 2.964 |
<r2> | 83.240 |
---|---|
(<r2>)1/2 | 9.124 |