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 | 2B2 |
hartrees | |
---|---|
Energy at 0K | -938.481924 |
Energy at 298.15K | -938.486681 |
HF Energy | -937.339182 |
Nuclear repulsion energy | 527.179669 |
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 | 908 | 322.46 | |||
2 | A1 | 793 | 744 | 8.83 | |||
3 | A1 | 714 | 670 | 0.42 | |||
4 | A1 | 555 | 521 | 110.05 | |||
5 | A1 | 444 | 417 | 0.00 | |||
6 | A1 | 292 | 274 | 0.01 | |||
7 | A2 | 459 | 431 | 0.00 | |||
8 | A2 | 315 | 296 | 0.00 | |||
9 | B1 | 1061 | 996 | 351.23 | |||
10 | B1 | 522 | 490 | 40.99 | |||
11 | B1 | 454 | 426 | 2.22 | |||
12 | B2 | 11451 | 10748 | 0.00 | |||
13 | B2 | 863 | 810 | 5000.71 | |||
14 | B2 | 481 | 452 | 5867.25 | |||
15 | B2 | 208 | 195 | 477.25 |
A | B | C |
---|---|---|
0.09091 | 0.08113 | 0.07967 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | 0.173 |
F2 | 0.000 | 1.237 | 1.134 |
F3 | 0.000 | -1.237 | 1.134 |
F4 | 1.578 | 0.000 | 0.050 |
F5 | -1.578 | 0.000 | 0.050 |
F6 | 0.000 | 0.928 | -1.329 |
F7 | 0.000 | -0.928 | -1.329 |
P1 | F2 | F3 | F4 | F5 | F6 | F7 | |
---|---|---|---|---|---|---|---|
P1 | 1.5660 | 1.5660 | 1.5828 | 1.5828 | 1.7655 | 1.7655 | F2 | 1.5660 | 2.4732 | 2.2792 | 2.2792 | 2.4820 | 3.2787 | F3 | 1.5660 | 2.4732 | 2.2792 | 2.2792 | 3.2787 | 2.4820 | F4 | 1.5828 | 2.2792 | 2.2792 | 3.1559 | 2.2915 | 2.2915 | F5 | 1.5828 | 2.2792 | 2.2792 | 3.1559 | 2.2915 | 2.2915 | F6 | 1.7655 | 2.4820 | 3.2787 | 2.2915 | 2.2915 | 1.8558 | F7 | 1.7655 | 3.2787 | 2.4820 | 2.2915 | 2.2915 | 1.8558 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | P1 | F3 | 104.308 | F2 | P1 | F4 | 92.745 | |
F2 | P1 | F5 | 92.745 | F2 | P1 | F6 | 96.138 | |
F2 | P1 | F7 | 159.553 | F3 | P1 | F4 | 92.745 | |
F3 | P1 | F5 | 92.745 | F3 | P1 | F6 | 159.553 | |
F3 | P1 | F7 | 96.138 | F4 | P1 | F5 | 171.047 | |
F4 | P1 | F6 | 86.193 | F4 | P1 | F7 | 86.193 | |
F5 | P1 | F6 | 86.193 | F5 | P1 | F7 | 86.193 | |
F6 | P1 | F7 | 63.415 |