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 | -956.942043 |
Energy at 298.15K | -956.942547 |
HF Energy | -956.463433 |
Nuclear repulsion energy | 145.897466 |
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' | 773 | 733 | 104.74 | |||
2 | A' | 551 | 522 | 52.70 | |||
3 | A' | 270 | 256 | 2.96 |
A | B | C |
---|---|---|
0.70002 | 0.15253 | 0.12524 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.835 | 0.000 |
F2 | 1.591 | 0.430 | 0.000 |
Cl3 | -0.842 | -1.013 | 0.000 |
S1 | F2 | Cl3 | |
---|---|---|---|
S1 | 1.6419 | 2.0309 | F2 | 1.6419 | 2.8295 | Cl3 | 2.0309 | 2.8295 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | S1 | Cl3 | 100.238 |