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 | -870.998264 |
Energy at 298.15K | -871.001876 |
HF Energy | -869.960440 |
Nuclear repulsion energy | 408.213235 |
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 | 1378 | 1301 | 230.13 | |||
2 | A1 | 801 | 756 | 48.21 | |||
3 | A1 | 642 | 606 | 2.00 | |||
4 | A1 | 553 | 522 | 33.92 | |||
5 | A1 | 177 | 167 | 0.01 | |||
6 | A2 | 542 | 512 | 0.00 | |||
7 | B1 | 951 | 898 | 239.49 | |||
8 | B1 | 547 | 517 | 28.16 | |||
9 | B1 | 274 | 259 | 0.35 | |||
10 | B2 | 923 | 871 | 441.99 | |||
11 | B2 | 617 | 583 | 38.28 | |||
12 | B2 | 531 | 502 | 0.24 |
A | B | C |
---|---|---|
0.13293 | 0.10623 | 0.10339 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.142 |
O2 | 0.000 | 0.000 | 1.575 |
F3 | 0.000 | 1.602 | -0.090 |
F4 | 0.000 | -1.602 | -0.090 |
F5 | 1.314 | 0.000 | -0.736 |
F6 | -1.314 | 0.000 | -0.736 |
S1 | O2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
S1 | 1.4334 | 1.6182 | 1.6182 | 1.5803 | 1.5803 | O2 | 1.4334 | 2.3104 | 2.3104 | 2.6589 | 2.6589 | F3 | 1.6182 | 2.3104 | 3.2031 | 2.1700 | 2.1700 | F4 | 1.6182 | 2.3104 | 3.2031 | 2.1700 | 2.1700 | F5 | 1.5803 | 2.6589 | 2.1700 | 2.1700 | 2.6277 | F6 | 1.5803 | 2.6589 | 2.1700 | 2.1700 | 2.6277 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | S1 | F3 | 98.235 | O2 | S1 | F4 | 98.235 | |
O2 | S1 | F5 | 123.761 | O2 | S1 | F6 | 123.761 | |
F3 | S1 | F4 | 163.529 | F3 | S1 | F5 | 85.434 | |
F3 | S1 | F6 | 85.434 | F4 | S1 | F5 | 85.434 | |
F4 | S1 | F6 | 85.434 | F5 | S1 | F6 | 112.478 |