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 | -513.394873 |
Energy at 298.15K | |
HF Energy | -512.964054 |
Nuclear repulsion energy | 283.910420 |
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 | 1590 | 1590 | 0.00 | |||
2 | A1 | 737 | 737 | 0.00 | |||
3 | A1 | 395 | 395 | 0.00 | |||
4 | B1 | 155 | 155 | 0.00 | |||
5 | B2 | 2141 | 2141 | 1009.57 | |||
6 | B2 | 1050 | 1050 | 560.74 | |||
7 | B2 | 588 | 588 | 20.96 | |||
8 | E | 1261 | 1261 | 309.21 | |||
8 | E | 1261 | 1261 | 309.21 | |||
9 | E | 656 | 656 | 30.96 | |||
9 | E | 656 | 656 | 30.96 | |||
10 | E | 559 | 559 | 1.59 | |||
10 | E | 559 | 559 | 1.59 | |||
11 | E | 94 | 94 | 0.04 | |||
11 | E | 94 | 94 | 0.04 |
A | B | C |
---|---|---|
0.19160 | 0.04147 | 0.04147 |
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 | 1.295 |
C3 | 0.000 | 0.000 | -1.295 |
F4 | 0.000 | 1.076 | 2.059 |
F5 | 0.000 | -1.076 | 2.059 |
F6 | 1.076 | 0.000 | -2.059 |
F7 | -1.076 | 0.000 | -2.059 |
C1 | C2 | C3 | F4 | F5 | F6 | F7 | |
---|---|---|---|---|---|---|---|
C1 | 1.2955 | 1.2955 | 2.3235 | 2.3235 | 2.3235 | 2.3235 | C2 | 1.2955 | 2.5909 | 1.3195 | 1.3195 | 3.5231 | 3.5231 | C3 | 1.2955 | 2.5909 | 3.5231 | 3.5231 | 1.3195 | 1.3195 | F4 | 2.3235 | 1.3195 | 3.5231 | 2.1520 | 4.3907 | 4.3907 | F5 | 2.3235 | 1.3195 | 3.5231 | 2.1520 | 4.3907 | 4.3907 | F6 | 2.3235 | 3.5231 | 1.3195 | 4.3907 | 4.3907 | 2.1520 | F7 | 2.3235 | 3.5231 | 1.3195 | 4.3907 | 4.3907 | 2.1520 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 125.370 | C1 | C2 | F5 | 125.370 | |
C1 | C3 | F6 | 125.370 | C1 | C3 | F7 | 125.370 | |
C2 | C1 | C3 | 180.000 | F4 | C2 | F5 | 109.260 | |
F6 | C3 | F7 | 109.260 |