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 | -511.908911 |
Energy at 298.15K | -511.908966 |
HF Energy | -511.181673 |
Nuclear repulsion energy | 272.425584 |
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 | 1478 | 1427 | 0.00 | |||
2 | A1 | 641 | 619 | 0.00 | |||
3 | A1 | 349 | 337 | 0.00 | |||
4 | B1 | 150 | 145 | 0.00 | |||
5 | B2 | 2095 | 2022 | 876.66 | |||
6 | B2 | 917 | 886 | 408.25 | |||
7 | B2 | 502 | 485 | 26.57 | |||
8 | E | 1092 | 1054 | 280.99 | |||
8 | E | 1092 | 1054 | 280.99 | |||
9 | E | 600 | 579 | 42.06 | |||
9 | E | 600 | 579 | 42.06 | |||
10 | E | 505 | 487 | 0.21 | |||
10 | E | 505 | 487 | 0.21 | |||
11 | E | 99 | 96 | 0.65 | |||
11 | E | 99 | 96 | 0.65 |
A | B | C |
---|---|---|
0.17324 | 0.03866 | 0.03866 |
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 | 1.318 |
C3 | 0.000 | 0.000 | -1.318 |
F4 | 0.000 | 1.132 | 2.133 |
F5 | 0.000 | -1.132 | 2.133 |
F6 | 1.132 | 0.000 | -2.133 |
F7 | -1.132 | 0.000 | -2.133 |
C1 | C2 | C3 | F4 | F5 | F6 | F7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3177 | 1.3177 | 2.4145 | 2.4145 | 2.4145 | 2.4145 | C2 | 1.3177 | 2.6353 | 1.3947 | 1.3947 | 3.6314 | 3.6314 | C3 | 1.3177 | 2.6353 | 3.6314 | 3.6314 | 1.3947 | 1.3947 | F4 | 2.4145 | 1.3947 | 3.6314 | 2.2632 | 4.5562 | 4.5562 | F5 | 2.4145 | 1.3947 | 3.6314 | 2.2632 | 4.5562 | 4.5562 | F6 | 2.4145 | 3.6314 | 1.3947 | 4.5562 | 4.5562 | 2.2632 | F7 | 2.4145 | 3.6314 | 1.3947 | 4.5562 | 4.5562 | 2.2632 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 125.771 | C1 | C2 | F5 | 125.771 | |
C1 | C3 | F6 | 125.771 | C1 | C3 | F7 | 125.771 | |
C2 | C1 | C3 | 180.000 | F4 | C2 | F5 | 108.458 | |
F6 | C3 | F7 | 108.458 |