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 | -938.816668 |
Energy at 298.15K | -938.821235 |
HF Energy | -937.420127 |
Nuclear repulsion energy | 520.249269 |
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 | 917 | 888 | 339.14 | |||
2 | A1 | 748 | 725 | 7.27 | |||
3 | A1 | 657 | 636 | 0.06 | |||
4 | A1 | 522 | 506 | 94.06 | |||
5 | A1 | 412 | 399 | 0.00 | |||
6 | A1 | 268 | 260 | 0.05 | |||
7 | A2 | 432 | 419 | 0.00 | |||
8 | A2 | 301 | 291 | 0.00 | |||
9 | B1 | 995 | 965 | 344.74 | |||
10 | B1 | 496 | 481 | 36.17 | |||
11 | B1 | 428 | 415 | 0.95 | |||
12 | B2 | 5016 | 4861 | 1156660.00 | |||
13 | B2 | 828 | 803 | 12.18 | |||
14 | B2 | 479 | 464 | 20.02 | |||
15 | B2 | 203 | 197 | 0.00 |
A | B | C |
---|---|---|
0.08830 | 0.07929 | 0.07754 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | 0.168 |
F2 | 0.000 | 1.255 | 1.147 |
F3 | 0.000 | -1.255 | 1.147 |
F4 | 1.605 | 0.000 | 0.056 |
F5 | -1.605 | 0.000 | 0.056 |
F6 | 0.000 | 0.934 | -1.343 |
F7 | 0.000 | -0.934 | -1.343 |
P1 | F2 | F3 | F4 | F5 | F6 | F7 | |
---|---|---|---|---|---|---|---|
P1 | 1.5924 | 1.5924 | 1.6087 | 1.6087 | 1.7763 | 1.7763 | F2 | 1.5924 | 2.5109 | 2.3115 | 2.3115 | 2.5109 | 3.3162 | F3 | 1.5924 | 2.5109 | 2.3115 | 2.3115 | 3.3162 | 2.5109 | F4 | 1.6087 | 2.3115 | 2.3115 | 3.2097 | 2.3249 | 2.3249 | F5 | 1.6087 | 2.3115 | 2.3115 | 3.2097 | 2.3249 | 2.3249 | F6 | 1.7763 | 2.5109 | 3.3162 | 2.3249 | 2.3249 | 1.8687 | F7 | 1.7763 | 3.3162 | 2.5109 | 2.3249 | 2.3249 | 1.8687 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | P1 | F3 | 104.071 | F2 | P1 | F4 | 92.452 | |
F2 | P1 | F5 | 92.452 | F2 | P1 | F6 | 96.229 | |
F2 | P1 | F7 | 159.700 | F3 | P1 | F4 | 92.452 | |
F3 | P1 | F5 | 92.452 | F3 | P1 | F6 | 159.700 | |
F3 | P1 | F7 | 96.229 | F4 | P1 | F5 | 172.023 | |
F4 | P1 | F6 | 86.609 | F4 | P1 | F7 | 86.609 | |
F5 | P1 | F6 | 86.609 | F5 | P1 | F7 | 86.609 | |
F6 | P1 | F7 | 63.472 |