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 | -957.136871 |
Energy at 298.15K | -957.137410 |
HF Energy | -956.498927 |
Nuclear repulsion energy | 147.623305 |
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' | 824 | 776 | 102.17 | |||
2 | A' | 559 | 526 | 43.81 | |||
3 | A' | 279 | 262 | 1.99 |
A | B | C |
---|---|---|
0.72439 | 0.15540 | 0.12795 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.828 | 0.000 |
F2 | 1.562 | 0.441 | 0.000 |
Cl3 | -0.827 | -1.013 | 0.000 |
S1 | F2 | Cl3 | |
---|---|---|---|
S1 | 1.6090 | 2.0185 | F2 | 1.6090 | 2.7963 | Cl3 | 2.0185 | 2.7963 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | S1 | Cl3 | 100.252 |