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 | -860.465742 |
Energy at 298.15K | -860.467456 |
HF Energy | -860.379826 |
Nuclear repulsion energy | 371.790099 |
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 | 1045 | 1045 | 63.40 | |||
2 | A1 | 630 | 630 | 15.37 | |||
3 | A1 | 588 | 588 | 0.46 | |||
4 | A1 | 351 | 351 | 14.63 | |||
5 | A1 | 88 | 88 | 1.06 | |||
6 | A2 | 325 | 325 | 0.00 | |||
7 | B1 | 745 | 745 | 72.59 | |||
8 | B1 | 316 | 316 | 12.50 | |||
9 | B1 | 97 | 97 | 2.07 | |||
10 | B2 | 894 | 894 | 144.68 | |||
11 | B2 | 384 | 384 | 22.16 | |||
12 | B2 | 346 | 346 | 0.00 |
A | B | C |
---|---|---|
0.10811 | 0.08968 | 0.08632 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.175 |
O2 | 0.000 | 0.000 | 1.778 |
F3 | 0.000 | 1.730 | -0.058 |
F4 | 0.000 | -1.730 | -0.058 |
F5 | 1.398 | 0.000 | -0.888 |
F6 | -1.398 | 0.000 | -0.888 |
S1 | O2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
S1 | 1.6023 | 1.7452 | 1.7452 | 1.7571 | 1.7571 | O2 | 1.6023 | 2.5218 | 2.5218 | 3.0106 | 3.0106 | F3 | 1.7452 | 2.5218 | 3.4593 | 2.3744 | 2.3744 | F4 | 1.7452 | 2.5218 | 3.4593 | 2.3744 | 2.3744 | F5 | 1.7571 | 3.0106 | 2.3744 | 2.3744 | 2.7969 | F6 | 1.7571 | 3.0106 | 2.3744 | 2.3744 | 2.7969 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | S1 | F3 | 97.670 | O2 | S1 | F4 | 97.670 | |
O2 | S1 | F5 | 127.261 | O2 | S1 | F6 | 127.261 | |
F3 | S1 | F4 | 164.659 | F3 | S1 | F5 | 85.365 | |
F3 | S1 | F6 | 85.365 | F4 | S1 | F5 | 85.365 | |
F4 | S1 | F6 | 85.365 | F5 | S1 | F6 | 105.479 |