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 | C4V | 2A1 |
hartrees | |
---|---|
Energy at 0K | -890.381371 |
Energy at 298.15K | -890.384239 |
HF Energy | -889.786004 |
Nuclear repulsion energy | 399.585042 |
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 | 967 | 901 | 101.34 | |||
2 | A1 | 650 | 606 | 2.20 | |||
3 | A1 | 455 | 424 | 72.87 | |||
4 | B1 | 367 | 342 | 0.00 | |||
5 | B2 | 670 | 624 | 0.00 | |||
6 | B2 | 186 | 173 | 0.00 | |||
7 | E | 905 | 843 | 335.32 | |||
7 | E | 905 | 843 | 335.32 | |||
8 | E | 432 | 402 | 15.22 | |||
8 | E | 432 | 402 | 15.22 | |||
9 | E | 272 | 254 | 1.75 | |||
9 | E | 272 | 254 | 1.75 |
A | B | C |
---|---|---|
0.11239 | 0.11239 | 0.07869 |
Point Group is C4v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.228 |
F2 | 0.000 | 0.000 | -1.389 |
F3 | 0.000 | 1.679 | 0.246 |
F4 | -1.679 | 0.000 | 0.246 |
F5 | 0.000 | -1.679 | 0.246 |
F6 | 1.679 | 0.000 | 0.246 |
S1 | F2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
S1 | 1.6165 | 1.6791 | 1.6791 | 1.6791 | 1.6791 | F2 | 1.6165 | 2.3432 | 2.3432 | 2.3432 | 2.3432 | F3 | 1.6791 | 2.3432 | 2.3744 | 3.3579 | 2.3744 | F4 | 1.6791 | 2.3432 | 2.3744 | 2.3744 | 3.3579 | F5 | 1.6791 | 2.3432 | 3.3579 | 2.3744 | 2.3744 | F6 | 1.6791 | 2.3432 | 2.3744 | 3.3579 | 2.3744 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | S1 | F3 | 90.616 | F2 | S1 | F4 | 90.616 | |
F2 | S1 | F5 | 90.616 | F2 | S1 | F6 | 90.616 | |
F3 | S1 | F4 | 89.993 | F3 | S1 | F5 | 178.768 | |
F3 | S1 | F6 | 89.993 | F4 | S1 | F5 | 89.993 | |
F4 | S1 | F6 | 178.768 | F5 | S1 | F6 | 89.993 |