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 | -509.219547 |
Energy at 298.15K | -509.219831 |
HF Energy | -508.480054 |
Nuclear repulsion energy | 278.050304 |
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 | 1576 | 1500 | 0.00 | |||
2 | A1 | 710 | 676 | 0.00 | |||
3 | A1 | 385 | 366 | 0.00 | |||
4 | B1 | 153 | 145 | 0.00 | |||
5 | B2 | 2164 | 2058 | 766.47 | |||
6 | B2 | 1039 | 989 | 347.28 | |||
7 | B2 | 562 | 535 | 22.71 | |||
8 | E | 1282 | 1220 | 226.52 | |||
8 | E | 1282 | 1220 | 226.52 | |||
9 | E | 682 | 649 | 57.96 | |||
9 | E | 682 | 649 | 57.96 | |||
10 | E | 559 | 532 | 2.20 | |||
10 | E | 559 | 532 | 2.20 | |||
11 | E | 64 | 61 | 0.03 | |||
11 | E | 64 | 61 | 0.03 |
A | B | C |
---|---|---|
0.18207 | 0.04008 | 0.04008 |
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 | 1.298 |
C3 | 0.000 | 0.000 | -1.298 |
F4 | 0.000 | 1.104 | 2.096 |
F5 | 0.000 | -1.104 | 2.096 |
F6 | 1.104 | 0.000 | -2.096 |
F7 | -1.104 | 0.000 | -2.096 |
C1 | C2 | C3 | F4 | F5 | F6 | F7 | |
---|---|---|---|---|---|---|---|
C1 | 1.2976 | 1.2976 | 2.3689 | 2.3689 | 2.3689 | 2.3689 | C2 | 1.2976 | 2.5952 | 1.3623 | 1.3623 | 3.5686 | 3.5686 | C3 | 1.2976 | 2.5952 | 3.5686 | 3.5686 | 1.3623 | 1.3623 | F4 | 2.3689 | 1.3623 | 3.5686 | 2.2076 | 4.4732 | 4.4732 | F5 | 2.3689 | 1.3623 | 3.5686 | 2.2076 | 4.4732 | 4.4732 | F6 | 2.3689 | 3.5686 | 1.3623 | 4.4732 | 4.4732 | 2.2076 | F7 | 2.3689 | 3.5686 | 1.3623 | 4.4732 | 4.4732 | 2.2076 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 125.879 | C1 | C2 | F5 | 125.879 | |
C1 | C3 | F6 | 125.879 | C1 | C3 | F7 | 125.879 | |
C2 | C1 | C3 | 180.000 | F4 | C2 | F5 | 108.243 | |
F6 | C3 | F7 | 108.243 |