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 | -871.438545 |
Energy at 298.15K | -871.442193 |
HF Energy | -870.156262 |
Nuclear repulsion energy | 410.743037 |
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 | 1397 | 1304 | 278.71 | |||
2 | A1 | 800 | 747 | 64.21 | |||
3 | A1 | 614 | 573 | 5.66 | |||
4 | A1 | 566 | 528 | 36.18 | |||
5 | A1 | 194 | 181 | 0.13 | |||
6 | A2 | 547 | 511 | 0.00 | |||
7 | B1 | 917 | 856 | 268.21 | |||
8 | B1 | 547 | 511 | 33.11 | |||
9 | B1 | 243 | 227 | 0.95 | |||
10 | B2 | 880 | 822 | 529.60 | |||
11 | B2 | 639 | 596 | 40.22 | |||
12 | B2 | 560 | 523 | 0.48 |
A | B | C |
---|---|---|
0.13578 | 0.10579 | 0.10564 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.140 |
O2 | 0.000 | 0.000 | 1.567 |
F3 | 0.000 | 1.601 | -0.057 |
F4 | 0.000 | -1.601 | -0.057 |
F5 | 1.277 | 0.000 | -0.764 |
F6 | -1.277 | 0.000 | -0.764 |
S1 | O2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
S1 | 1.4273 | 1.6130 | 1.6130 | 1.5645 | 1.5645 | O2 | 1.4273 | 2.2810 | 2.2810 | 2.6580 | 2.6580 | F3 | 1.6130 | 2.2810 | 3.2018 | 2.1663 | 2.1663 | F4 | 1.6130 | 2.2810 | 3.2018 | 2.1663 | 2.1663 | F5 | 1.5645 | 2.6580 | 2.1663 | 2.1663 | 2.5541 | F6 | 1.5645 | 2.6580 | 2.1663 | 2.1663 | 2.5541 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | S1 | F3 | 97.032 | O2 | S1 | F4 | 97.032 | |
O2 | S1 | F5 | 125.291 | O2 | S1 | F6 | 125.291 | |
F3 | S1 | F4 | 165.935 | F3 | S1 | F5 | 85.944 | |
F3 | S1 | F6 | 85.944 | F4 | S1 | F5 | 85.944 | |
F4 | S1 | F6 | 85.944 | F5 | S1 | F6 | 109.419 |