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 | -871.352004 |
Energy at 298.15K | -871.355465 |
HF Energy | -870.150286 |
Nuclear repulsion energy | 406.058463 |
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 | 1373 | 1302 | 242.53 | |||
2 | A1 | 750 | 711 | 75.34 | |||
3 | A1 | 572 | 543 | 7.81 | |||
4 | A1 | 541 | 513 | 29.07 | |||
5 | A1 | 178 | 169 | 0.03 | |||
6 | A2 | 528 | 500 | 0.00 | |||
7 | B1 | 864 | 819 | 274.18 | |||
8 | B1 | 525 | 498 | 24.99 | |||
9 | B1 | 235 | 223 | 0.34 | |||
10 | B2 | 822 | 779 | 523.42 | |||
11 | B2 | 609 | 578 | 26.02 | |||
12 | B2 | 535 | 507 | 0.26 |
A | B | C |
---|---|---|
0.13269 | 0.10355 | 0.10307 |
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 | 1.583 |
F3 | 0.000 | 1.619 | -0.067 |
F4 | 0.000 | -1.619 | -0.067 |
F5 | 1.297 | 0.000 | -0.765 |
F6 | -1.297 | 0.000 | -0.765 |
S1 | O2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
S1 | 1.4393 | 1.6331 | 1.6331 | 1.5837 | 1.5837 | O2 | 1.4393 | 2.3119 | 2.3119 | 2.6827 | 2.6827 | F3 | 1.6331 | 2.3119 | 3.2389 | 2.1891 | 2.1891 | F4 | 1.6331 | 2.3119 | 3.2389 | 2.1891 | 2.1891 | F5 | 1.5837 | 2.6827 | 2.1891 | 2.1891 | 2.5936 | F6 | 1.5837 | 2.6827 | 2.1891 | 2.1891 | 2.5936 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | S1 | F3 | 97.411 | O2 | S1 | F4 | 97.411 | |
O2 | S1 | F5 | 125.032 | O2 | S1 | F6 | 125.032 | |
F3 | S1 | F4 | 165.179 | F3 | S1 | F5 | 85.754 | |
F3 | S1 | F6 | 85.754 | F4 | S1 | F5 | 85.754 | |
F4 | S1 | F6 | 85.754 | F5 | S1 | F6 | 109.937 |