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 | D2D | 1A1 |
hartrees | |
---|---|
Energy at 0K | -504.511252 |
Energy at 298.15K | -504.511164 |
HF Energy | -504.254776 |
Nuclear repulsion energy | 274.631453 |
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 | 1622 | 1414 | 0.00 | |||
2 | A1 | 718 | 626 | 0.00 | |||
3 | A1 | 363 | 317 | 0.00 | |||
4 | B1 | 163 | 142 | 0.00 | |||
5 | B2 | 2141 | 1867 | 614.22 | |||
6 | B2 | 1119 | 976 | 128.63 | |||
7 | B2 | 523 | 456 | 16.97 | |||
8 | E | 1428 | 1245 | 85.76 | |||
8 | E | 1428 | 1245 | 85.76 | |||
9 | E | 595 | 519 | 22.00 | |||
9 | E | 595 | 519 | 22.00 | |||
10 | E | 535 | 466 | 0.81 | |||
10 | E | 535 | 466 | 0.81 | |||
11 | E | 94 | 82 | 0.05 | |||
11 | E | 94 | 82 | 0.05 |
A | B | C |
---|---|---|
0.17607 | 0.03917 | 0.03917 |
Point Group is D2d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.000 |
C2 | 0.000 | 0.000 | 1.329 |
C3 | 0.000 | 0.000 | -1.329 |
F4 | 0.000 | 1.122 | 2.116 |
F5 | 0.000 | -1.122 | 2.116 |
F6 | 1.122 | 0.000 | -2.116 |
F7 | -1.122 | 0.000 | -2.116 |
C1 | C2 | C3 | F4 | F5 | F6 | F7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3288 | 1.3288 | 2.3949 | 2.3949 | 2.3949 | 2.3949 | C2 | 1.3288 | 2.6576 | 1.3708 | 1.3708 | 3.6227 | 3.6227 | C3 | 1.3288 | 2.6576 | 3.6227 | 3.6227 | 1.3708 | 1.3708 | F4 | 2.3949 | 1.3708 | 3.6227 | 2.2449 | 4.5192 | 4.5192 | F5 | 2.3949 | 1.3708 | 3.6227 | 2.2449 | 4.5192 | 4.5192 | F6 | 2.3949 | 3.6227 | 1.3708 | 4.5192 | 4.5192 | 2.2449 | F7 | 2.3949 | 3.6227 | 1.3708 | 4.5192 | 4.5192 | 2.2449 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 125.029 | C1 | C2 | F5 | 125.029 | |
C1 | C3 | F6 | 125.029 | C1 | C3 | F7 | 125.029 | |
C2 | C1 | C3 | 180.000 | F4 | C2 | F5 | 109.942 | |
F6 | C3 | F7 | 109.942 |