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 | -895.541319 |
Energy at 298.15K | -895.544662 |
HF Energy | -894.516198 |
Nuclear repulsion energy | 411.496403 |
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 | 909 | 851 | 149.56 | |||
2 | A1 | 684 | 640 | 10.08 | |||
3 | A1 | 533 | 499 | 35.49 | |||
4 | B1 | 447 | 419 | 0.00 | |||
5 | B2 | 640 | 599 | 0.00 | |||
6 | B2 | 227 | 213 | 0.00 | |||
7 | E | 930 | 871 | 450.21 | |||
7 | E | 930 | 871 | 450.21 | |||
8 | E | 502 | 470 | 8.81 | |||
8 | E | 502 | 470 | 8.81 | |||
9 | E | 345 | 323 | 0.41 | |||
9 | E | 345 | 323 | 0.41 |
A | B | C |
---|---|---|
0.11864 | 0.11864 | 0.08400 |
Point Group is C4v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.210 |
F2 | 0.000 | 0.000 | -1.369 |
F3 | 0.000 | 1.625 | 0.249 |
F4 | -1.625 | 0.000 | 0.249 |
F5 | 0.000 | -1.625 | 0.249 |
F6 | 1.625 | 0.000 | 0.249 |
S1 | F2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
S1 | 1.5795 | 1.6255 | 1.6255 | 1.6255 | 1.6255 | F2 | 1.5795 | 2.2936 | 2.2936 | 2.2936 | 2.2936 | F3 | 1.6255 | 2.2936 | 2.2981 | 3.2501 | 2.2981 | F4 | 1.6255 | 2.2936 | 2.2981 | 2.2981 | 3.2501 | F5 | 1.6255 | 2.2936 | 3.2501 | 2.2981 | 2.2981 | F6 | 1.6255 | 2.2936 | 2.2981 | 3.2501 | 2.2981 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | S1 | F3 | 91.378 | F2 | S1 | F4 | 91.378 | |
F2 | S1 | F5 | 91.378 | F2 | S1 | F6 | 91.378 | |
F3 | S1 | F4 | 89.967 | F3 | S1 | F5 | 177.245 | |
F3 | S1 | F6 | 89.967 | F4 | S1 | F5 | 89.967 | |
F4 | S1 | F6 | 177.245 | F5 | S1 | F6 | 89.967 |