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 | -871.092092 |
Energy at 298.15K | -871.095637 |
HF Energy | -869.967742 |
Nuclear repulsion energy | 404.782069 |
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 | 1356 | 1356 | 232.75 | |||
2 | A1 | 781 | 781 | 52.75 | |||
3 | A1 | 629 | 629 | 2.53 | |||
4 | A1 | 540 | 540 | 37.93 | |||
5 | A1 | 192 | 192 | 0.15 | |||
6 | A2 | 514 | 514 | 0.00 | |||
7 | B1 | 926 | 926 | 244.73 | |||
8 | B1 | 526 | 526 | 30.13 | |||
9 | B1 | 237 | 237 | 0.60 | |||
10 | B2 | 907 | 907 | 464.47 | |||
11 | B2 | 605 | 605 | 44.90 | |||
12 | B2 | 526 | 526 | 0.09 |
A | B | C |
---|---|---|
0.13160 | 0.10283 | 0.10269 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.146 |
O2 | 0.000 | 0.000 | 1.588 |
F3 | 0.000 | 1.622 | -0.061 |
F4 | 0.000 | -1.622 | -0.061 |
F5 | 1.299 | 0.000 | -0.775 |
F6 | -1.299 | 0.000 | -0.775 |
S1 | O2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
S1 | 1.4418 | 1.6354 | 1.6354 | 1.5927 | 1.5927 | O2 | 1.4418 | 2.3129 | 2.3129 | 2.6965 | 2.6965 | F3 | 1.6354 | 2.3129 | 3.2446 | 2.1978 | 2.1978 | F4 | 1.6354 | 2.3129 | 3.2446 | 2.1978 | 2.1978 | F5 | 1.5927 | 2.6965 | 2.1978 | 2.1978 | 2.5988 | F6 | 1.5927 | 2.6965 | 2.1978 | 2.1978 | 2.5988 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | S1 | F3 | 97.263 | O2 | S1 | F4 | 97.263 | |
O2 | S1 | F5 | 125.328 | O2 | S1 | F6 | 125.328 | |
F3 | S1 | F4 | 165.474 | F3 | S1 | F5 | 85.808 | |
F3 | S1 | F6 | 85.808 | F4 | S1 | F5 | 85.808 | |
F4 | S1 | F6 | 85.808 | F5 | S1 | F6 | 109.345 |