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 | -871.678111 |
Energy at 298.15K | -871.681968 |
HF Energy | -870.253094 |
Nuclear repulsion energy | 418.901774 |
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 | 1462 | 1462 | 267.20 | |||
2 | A1 | 856 | 856 | 55.09 | |||
3 | A1 | 635 | 635 | 4.05 | |||
4 | A1 | 597 | 597 | 33.78 | |||
5 | A1 | 198 | 198 | 0.01 | |||
6 | A2 | 585 | 585 | 0.00 | |||
7 | B1 | 985 | 985 | 269.96 | |||
8 | B1 | 590 | 590 | 27.85 | |||
9 | B1 | 277 | 277 | 0.26 | |||
10 | B2 | 892 | 892 | 498.59 | |||
11 | B2 | 672 | 672 | 48.18 | |||
12 | B2 | 582 | 582 | 0.00 |
A | B | C |
---|---|---|
0.14129 | 0.11086 | 0.10889 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.131 |
O2 | 0.000 | 0.000 | 1.533 |
F3 | 0.000 | 1.571 | -0.073 |
F4 | 0.000 | -1.571 | -0.073 |
F5 | 1.267 | 0.000 | -0.725 |
F6 | -1.267 | 0.000 | -0.725 |
S1 | O2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
S1 | 1.4014 | 1.5843 | 1.5843 | 1.5296 | 1.5296 | O2 | 1.4014 | 2.2465 | 2.2465 | 2.5892 | 2.5892 | F3 | 1.5843 | 2.2465 | 3.1420 | 2.1212 | 2.1212 | F4 | 1.5843 | 2.2465 | 3.1420 | 2.1212 | 2.1212 | F5 | 1.5296 | 2.5892 | 2.1212 | 2.1212 | 2.5347 | F6 | 1.5296 | 2.5892 | 2.1212 | 2.1212 | 2.5347 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | S1 | F3 | 97.411 | O2 | S1 | F4 | 97.411 | |
O2 | S1 | F5 | 124.048 | O2 | S1 | F6 | 124.048 | |
F3 | S1 | F4 | 165.178 | F3 | S1 | F5 | 85.859 | |
F3 | S1 | F6 | 85.859 | F4 | S1 | F5 | 85.859 | |
F4 | S1 | F6 | 85.859 | F5 | S1 | F6 | 111.903 |