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 | -870.987402 |
Energy at 298.15K | -870.991065 |
HF Energy | -869.961440 |
Nuclear repulsion energy | 409.000923 |
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 | 1405 | 1317 | 243.28 | |||
2 | A1 | 810 | 759 | 51.03 | |||
3 | A1 | 646 | 606 | 2.24 | |||
4 | A1 | 558 | 523 | 34.73 | |||
5 | A1 | 180 | 169 | 0.02 | |||
6 | A2 | 546 | 512 | 0.00 | |||
7 | B1 | 956 | 897 | 246.14 | |||
8 | B1 | 553 | 518 | 28.72 | |||
9 | B1 | 276 | 259 | 0.35 | |||
10 | B2 | 929 | 871 | 449.69 | |||
11 | B2 | 624 | 585 | 39.30 | |||
12 | B2 | 537 | 504 | 0.17 |
A | B | C |
---|---|---|
0.13354 | 0.10655 | 0.10380 |
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 | 1.571 |
F3 | 0.000 | 1.599 | -0.088 |
F4 | 0.000 | -1.599 | -0.088 |
F5 | 1.310 | 0.000 | -0.737 |
F6 | -1.310 | 0.000 | -0.737 |
S1 | O2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
S1 | 1.4295 | 1.6158 | 1.6158 | 1.5773 | 1.5773 | O2 | 1.4295 | 2.3046 | 2.3046 | 2.6538 | 2.6538 | F3 | 1.6158 | 2.3046 | 3.1986 | 2.1667 | 2.1667 | F4 | 1.6158 | 2.3046 | 3.1986 | 2.1667 | 2.1667 | F5 | 1.5773 | 2.6538 | 2.1667 | 2.1667 | 2.6201 | F6 | 1.5773 | 2.6538 | 2.1667 | 2.1667 | 2.6201 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | S1 | F3 | 98.179 | O2 | S1 | F4 | 98.179 | |
O2 | S1 | F5 | 123.843 | O2 | S1 | F6 | 123.843 | |
F3 | S1 | F4 | 163.642 | F3 | S1 | F5 | 85.456 | |
F3 | S1 | F6 | 85.456 | F4 | S1 | F5 | 85.456 | |
F4 | S1 | F6 | 85.456 | F5 | S1 | F6 | 112.315 |