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 | -956.991171 |
Energy at 298.15K | -956.991702 |
HF Energy | -956.396493 |
Nuclear repulsion energy | 147.688003 |
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' | 820 | 776 | 85.02 | |||
2 | A' | 565 | 534 | 42.99 | |||
3 | A' | 274 | 259 | 1.85 |
A | B | C |
---|---|---|
0.72648 | 0.15541 | 0.12802 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.827 | 0.000 |
F2 | 1.562 | 0.442 | 0.000 |
Cl3 | -0.827 | -1.013 | 0.000 |
S1 | F2 | Cl3 | |
---|---|---|---|
S1 | 1.6084 | 2.0170 | F2 | 1.6084 | 2.7968 | Cl3 | 2.0170 | 2.7968 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | S1 | Cl3 | 100.360 |