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 | -895.658246 |
Energy at 298.15K | -895.661575 |
HF Energy | -894.534365 |
Nuclear repulsion energy | 408.203793 |
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 | 907 | 907 | 158.49 | |||
2 | A1 | 653 | 653 | 6.81 | |||
3 | A1 | 537 | 537 | 40.28 | |||
4 | B1 | 440 | 440 | 0.00 | |||
5 | B2 | 628 | 628 | 0.00 | |||
6 | B2 | 234 | 234 | 0.00 | |||
7 | E | 891 | 891 | 442.13 | |||
7 | E | 891 | 891 | 442.13 | |||
8 | E | 501 | 501 | 7.16 | |||
8 | E | 501 | 501 | 7.16 | |||
9 | E | 345 | 345 | 0.18 | |||
9 | E | 345 | 345 | 0.18 |
A | B | C |
---|---|---|
0.11672 | 0.11672 | 0.08261 |
Point Group is C4v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.208 |
F2 | 0.000 | 0.000 | -1.380 |
F3 | 0.000 | 1.639 | 0.253 |
F4 | -1.639 | 0.000 | 0.253 |
F5 | 0.000 | -1.639 | 0.253 |
F6 | 1.639 | 0.000 | 0.253 |
S1 | F2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
S1 | 1.5873 | 1.6393 | 1.6393 | 1.6393 | 1.6393 | F2 | 1.5873 | 2.3130 | 2.3130 | 2.3130 | 2.3130 | F3 | 1.6393 | 2.3130 | 2.3175 | 3.2774 | 2.3175 | F4 | 1.6393 | 2.3130 | 2.3175 | 2.3175 | 3.2774 | F5 | 1.6393 | 2.3130 | 3.2774 | 2.3175 | 2.3175 | F6 | 1.6393 | 2.3130 | 2.3175 | 3.2774 | 2.3175 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | S1 | F3 | 91.574 | F2 | S1 | F4 | 91.574 | |
F2 | S1 | F5 | 91.574 | F2 | S1 | F6 | 91.574 | |
F3 | S1 | F4 | 89.957 | F3 | S1 | F5 | 176.853 | |
F3 | S1 | F6 | 89.957 | F4 | S1 | F5 | 89.957 | |
F4 | S1 | F6 | 176.853 | F5 | S1 | F6 | 89.957 |