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 | -871.486762 |
Energy at 298.15K | -871.490258 |
HF Energy | -870.080715 |
Nuclear repulsion energy | 408.129079 |
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 | 1413 | 1341 | 233.45 | |||
2 | A1 | 749 | 711 | 71.86 | |||
3 | A1 | 571 | 542 | 9.23 | |||
4 | A1 | 543 | 515 | 30.77 | |||
5 | A1 | 172 | 163 | 0.00 | |||
6 | A2 | 535 | 508 | 0.00 | |||
7 | B1 | 878 | 833 | 273.19 | |||
8 | B1 | 536 | 509 | 25.77 | |||
9 | B1 | 257 | 244 | 0.04 | |||
10 | B2 | 811 | 769 | 496.63 | |||
11 | B2 | 614 | 582 | 27.02 | |||
12 | B2 | 530 | 502 | 0.17 |
A | B | C |
---|---|---|
0.13395 | 0.10575 | 0.10289 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.144 |
O2 | 0.000 | 0.000 | 1.565 |
F3 | 0.000 | 1.612 | -0.087 |
F4 | 0.000 | -1.612 | -0.087 |
F5 | 1.309 | 0.000 | -0.736 |
F6 | -1.309 | 0.000 | -0.736 |
S1 | O2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
S1 | 1.4213 | 1.6282 | 1.6282 | 1.5776 | 1.5776 | O2 | 1.4213 | 2.3084 | 2.3084 | 2.6478 | 2.6478 | F3 | 1.6282 | 2.3084 | 3.2234 | 2.1755 | 2.1755 | F4 | 1.6282 | 2.3084 | 3.2234 | 2.1755 | 2.1755 | F5 | 1.5776 | 2.6478 | 2.1755 | 2.1755 | 2.6186 | F6 | 1.5776 | 2.6478 | 2.1755 | 2.1755 | 2.6186 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | S1 | F3 | 98.167 | O2 | S1 | F4 | 98.167 | |
O2 | S1 | F5 | 123.909 | O2 | S1 | F6 | 123.909 | |
F3 | S1 | F4 | 163.666 | F3 | S1 | F5 | 85.454 | |
F3 | S1 | F6 | 85.454 | F4 | S1 | F5 | 85.454 | |
F4 | S1 | F6 | 85.454 | F5 | S1 | F6 | 112.182 |