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 | -871.065089 |
Energy at 298.15K | -871.068668 |
HF Energy | -869.968473 |
Nuclear repulsion energy | 405.399245 |
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 | 1383 | 1323 | 246.64 | |||
2 | A1 | 789 | 755 | 55.73 | |||
3 | A1 | 634 | 606 | 2.86 | |||
4 | A1 | 545 | 521 | 38.73 | |||
5 | A1 | 195 | 186 | 0.17 | |||
6 | A2 | 517 | 494 | 0.00 | |||
7 | B1 | 930 | 890 | 250.49 | |||
8 | B1 | 531 | 508 | 30.64 | |||
9 | B1 | 239 | 229 | 0.60 | |||
10 | B2 | 915 | 875 | 470.08 | |||
11 | B2 | 610 | 584 | 45.95 | |||
12 | B2 | 531 | 508 | 0.16 |
A | B | C |
---|---|---|
0.13206 | 0.10307 | 0.10303 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.146 |
O2 | 0.000 | 0.000 | 1.584 |
F3 | 0.000 | 1.620 | -0.059 |
F4 | 0.000 | -1.620 | -0.059 |
F5 | 1.296 | 0.000 | -0.775 |
F6 | -1.296 | 0.000 | -0.775 |
S1 | O2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
S1 | 1.4381 | 1.6333 | 1.6333 | 1.5907 | 1.5907 | O2 | 1.4381 | 2.3079 | 2.3079 | 2.6925 | 2.6925 | F3 | 1.6333 | 2.3079 | 3.2406 | 2.1953 | 2.1953 | F4 | 1.6333 | 2.3079 | 3.2406 | 2.1953 | 2.1953 | F5 | 1.5907 | 2.6925 | 2.1953 | 2.1953 | 2.5929 | F6 | 1.5907 | 2.6925 | 2.1953 | 2.1953 | 2.5929 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | S1 | F3 | 97.225 | O2 | S1 | F4 | 97.225 | |
O2 | S1 | F5 | 125.411 | O2 | S1 | F6 | 125.411 | |
F3 | S1 | F4 | 165.549 | F3 | S1 | F5 | 85.821 | |
F3 | S1 | F6 | 85.821 | F4 | S1 | F5 | 85.821 | |
F4 | S1 | F6 | 85.821 | F5 | S1 | F6 | 109.179 |