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 | -938.923599 |
Energy at 298.15K | -938.928430 |
HF Energy | -937.398762 |
Nuclear repulsion energy | 533.401351 |
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 | 955 | 903 | 259.12 | |||
2 | A1 | 778 | 736 | 19.87 | |||
3 | A1 | 635 | 601 | 2.53 | |||
4 | A1 | 556 | 526 | 89.21 | |||
5 | A1 | 429 | 405 | 3.61 | |||
6 | A1 | 307 | 290 | 0.01 | |||
7 | A2 | 477 | 451 | 0.00 | |||
8 | A2 | 322 | 304 | 0.00 | |||
9 | B1 | 1066 | 1008 | 310.78 | |||
10 | B1 | 546 | 516 | 32.17 | |||
11 | B1 | 460 | 435 | 2.11 | |||
12 | B2 | 1533 | 1449 | 7196.64 | |||
13 | B2 | 822 | 777 | 105.08 | |||
14 | B2 | 518 | 490 | 9.65 | |||
15 | B2 | 226 | 214 | 0.01 |
A | B | C |
---|---|---|
0.09296 | 0.08295 | 0.08179 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | 0.164 |
F2 | 0.000 | 1.214 | 1.121 |
F3 | 0.000 | -1.214 | 1.121 |
F4 | 1.557 | 0.000 | 0.053 |
F5 | -1.557 | 0.000 | 0.053 |
F6 | 0.000 | 0.936 | -1.311 |
F7 | 0.000 | -0.936 | -1.311 |
P1 | F2 | F3 | F4 | F5 | F6 | F7 | |
---|---|---|---|---|---|---|---|
P1 | 1.5457 | 1.5457 | 1.5609 | 1.5609 | 1.7466 | 1.7466 | F2 | 1.5457 | 2.4272 | 2.2446 | 2.2446 | 2.4479 | 3.2457 | F3 | 1.5457 | 2.4272 | 2.2446 | 2.2446 | 3.2457 | 2.4479 | F4 | 1.5609 | 2.2446 | 2.2446 | 3.1138 | 2.2714 | 2.2714 | F5 | 1.5609 | 2.2446 | 2.2446 | 3.1138 | 2.2714 | 2.2714 | F6 | 1.7466 | 2.4479 | 3.2457 | 2.2714 | 2.2714 | 1.8714 | F7 | 1.7466 | 3.2457 | 2.4479 | 2.2714 | 2.2714 | 1.8714 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | P1 | F3 | 103.470 | F2 | P1 | F4 | 92.526 | |
F2 | P1 | F5 | 92.526 | F2 | P1 | F6 | 95.872 | |
F2 | P1 | F7 | 160.658 | F3 | P1 | F4 | 92.526 | |
F3 | P1 | F5 | 92.526 | F3 | P1 | F6 | 160.658 | |
F3 | P1 | F7 | 95.872 | F4 | P1 | F5 | 171.838 | |
F4 | P1 | F6 | 86.555 | F4 | P1 | F7 | 86.555 | |
F5 | P1 | F6 | 86.555 | F5 | P1 | F7 | 86.555 | |
F6 | P1 | F7 | 64.786 |