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 | -933.464323 |
Energy at 298.15K | -933.469343 |
HF Energy | -932.627974 |
Nuclear repulsion energy | 530.018364 |
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 | 1044 | 990 | 320.15 | |||
2 | A1 | 837 | 794 | 6.47 | |||
3 | A1 | 739 | 701 | 0.71 | |||
4 | A1 | 577 | 547 | 118.65 | |||
5 | A1 | 454 | 431 | 0.30 | |||
6 | A1 | 310 | 294 | 0.00 | |||
7 | A2 | 483 | 458 | 0.00 | |||
8 | A2 | 332 | 315 | 0.00 | |||
9 | B1 | 1139 | 1080 | 343.63 | |||
10 | B1 | 545 | 517 | 55.22 | |||
11 | B1 | 469 | 445 | 5.24 | |||
12 | B2 | 6768 | 6416 | 3034541.00 | |||
13 | B2 | 952 | 902 | 37.19 | |||
14 | B2 | 527 | 499 | 37.20 | |||
15 | B2 | 226 | 214 | 0.05 |
A | B | C |
---|---|---|
0.09191 | 0.08219 | 0.08037 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | 0.169 |
F2 | 0.000 | 1.228 | 1.132 |
F3 | 0.000 | -1.228 | 1.132 |
F4 | 1.573 | 0.000 | 0.046 |
F5 | -1.573 | 0.000 | 0.046 |
F6 | 0.000 | 0.919 | -1.318 |
F7 | 0.000 | -0.919 | -1.318 |
P1 | F2 | F3 | F4 | F5 | F6 | F7 | |
---|---|---|---|---|---|---|---|
P1 | 1.5612 | 1.5612 | 1.5779 | 1.5779 | 1.7479 | 1.7479 | F2 | 1.5612 | 2.4567 | 2.2724 | 2.2724 | 2.4702 | 3.2580 | F3 | 1.5612 | 2.4567 | 2.2724 | 2.2724 | 3.2580 | 2.4702 | F4 | 1.5779 | 2.2724 | 2.2724 | 3.1463 | 2.2759 | 2.2759 | F5 | 1.5779 | 2.2724 | 2.2724 | 3.1463 | 2.2759 | 2.2759 | F6 | 1.7479 | 2.4702 | 3.2580 | 2.2759 | 2.2759 | 1.8370 | F7 | 1.7479 | 3.2580 | 2.4702 | 2.2759 | 2.2759 | 1.8370 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | P1 | F3 | 103.774 | F2 | P1 | F4 | 92.752 | |
F2 | P1 | F5 | 92.752 | F2 | P1 | F6 | 96.411 | |
F2 | P1 | F7 | 159.815 | F3 | P1 | F4 | 92.752 | |
F3 | P1 | F5 | 92.752 | F3 | P1 | F6 | 159.815 | |
F3 | P1 | F7 | 96.411 | F4 | P1 | F5 | 171.078 | |
F4 | P1 | F6 | 86.206 | F4 | P1 | F7 | 86.206 | |
F5 | P1 | F6 | 86.206 | F5 | P1 | F7 | 86.206 | |
F6 | P1 | F7 | 63.404 |