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 | -870.819761 |
Energy at 298.15K | -870.823564 |
HF Energy | -869.965526 |
Nuclear repulsion energy | 413.523116 |
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 | 1449 | 1339 | 277.93 | |||
2 | A1 | 857 | 791 | 50.90 | |||
3 | A1 | 672 | 621 | 2.24 | |||
4 | A1 | 582 | 537 | 38.81 | |||
5 | A1 | 189 | 175 | 0.02 | |||
6 | A2 | 569 | 526 | 0.00 | |||
7 | B1 | 1007 | 930 | 272.39 | |||
8 | B1 | 579 | 535 | 34.97 | |||
9 | B1 | 289 | 267 | 0.55 | |||
10 | B2 | 962 | 889 | 494.18 | |||
11 | B2 | 651 | 601 | 48.15 | |||
12 | B2 | 561 | 518 | 0.12 |
A | B | C |
---|---|---|
0.13670 | 0.10886 | 0.10603 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.138 |
O2 | 0.000 | 0.000 | 1.554 |
F3 | 0.000 | 1.583 | -0.086 |
F4 | 0.000 | -1.583 | -0.086 |
F5 | 1.295 | 0.000 | -0.727 |
F6 | -1.295 | 0.000 | -0.727 |
S1 | O2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
S1 | 1.4164 | 1.5991 | 1.5991 | 1.5573 | 1.5573 | O2 | 1.4164 | 2.2796 | 2.2796 | 2.6233 | 2.6233 | F3 | 1.5991 | 2.2796 | 3.1668 | 2.1438 | 2.1438 | F4 | 1.5991 | 2.2796 | 3.1668 | 2.1438 | 2.1438 | F5 | 1.5573 | 2.6233 | 2.1438 | 2.1438 | 2.5902 | F6 | 1.5573 | 2.6233 | 2.1438 | 2.1438 | 2.5902 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | S1 | F3 | 98.033 | O2 | S1 | F4 | 98.033 | |
O2 | S1 | F5 | 123.736 | O2 | S1 | F6 | 123.736 | |
F3 | S1 | F4 | 163.934 | F3 | S1 | F5 | 85.549 | |
F3 | S1 | F6 | 85.549 | F4 | S1 | F5 | 85.549 | |
F4 | S1 | F6 | 85.549 | F5 | S1 | F6 | 112.528 |