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 | -872.383885 |
Energy at 298.15K | |
HF Energy | -871.931247 |
Nuclear repulsion energy | 406.004240 |
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 | 1356 | 1356 | 222.88 | |||
2 | A1 | 725 | 725 | 63.38 | |||
3 | A1 | 561 | 561 | 5.85 | |||
4 | A1 | 527 | 527 | 29.47 | |||
5 | A1 | 157 | 157 | 0.00 | |||
6 | A2 | 522 | 522 | 0.00 | |||
7 | B1 | 858 | 858 | 260.98 | |||
8 | B1 | 521 | 521 | 23.48 | |||
9 | B1 | 255 | 255 | 0.04 | |||
10 | B2 | 797 | 797 | 476.02 | |||
11 | B2 | 596 | 596 | 24.90 | |||
12 | B2 | 513 | 513 | 0.16 |
A | B | C |
---|---|---|
0.13222 | 0.10525 | 0.10144 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.145 |
O2 | 0.000 | 0.000 | 1.571 |
F3 | 0.000 | 1.618 | -0.096 |
F4 | 0.000 | -1.618 | -0.096 |
F5 | 1.325 | 0.000 | -0.731 |
F6 | -1.325 | 0.000 | -0.731 |
S1 | O2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
S1 | 1.4260 | 1.6355 | 1.6355 | 1.5884 | 1.5884 | O2 | 1.4260 | 2.3229 | 2.3229 | 2.6557 | 2.6557 | F3 | 1.6355 | 2.3229 | 3.2353 | 2.1854 | 2.1854 | F4 | 1.6355 | 2.3229 | 3.2353 | 2.1854 | 2.1854 | F5 | 1.5884 | 2.6557 | 2.1854 | 2.1854 | 2.6508 | F6 | 1.5884 | 2.6557 | 2.1854 | 2.1854 | 2.6508 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | S1 | F3 | 98.476 | O2 | S1 | F4 | 98.476 | |
O2 | S1 | F5 | 123.442 | O2 | S1 | F6 | 123.442 | |
F3 | S1 | F4 | 163.048 | F3 | S1 | F5 | 85.341 | |
F3 | S1 | F6 | 85.341 | F4 | S1 | F5 | 85.341 | |
F4 | S1 | F6 | 85.341 | F5 | S1 | F6 | 113.117 |