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 | -512.320566 |
Energy at 298.15K | -512.320914 |
HF Energy | -511.247904 |
Nuclear repulsion energy | 283.344913 |
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 | 1648 | 1547 | 0.00 | |||
2 | A1 | 747 | 701 | 0.00 | |||
3 | A1 | 396 | 372 | 0.00 | |||
4 | B1 | 163 | 152 | 0.00 | |||
5 | B2 | 2207 | 2071 | 824.02 | |||
6 | B2 | 1092 | 1024 | 480.03 | |||
7 | B2 | 581 | 545 | 19.61 | |||
8 | E | 1350 | 1267 | 275.65 | |||
8 | E | 1350 | 1267 | 275.65 | |||
9 | E | 627 | 588 | 35.65 | |||
9 | E | 627 | 588 | 35.65 | |||
10 | E | 560 | 525 | 0.83 | |||
10 | E | 560 | 525 | 0.83 | |||
11 | E | 81 | 76 | 0.01 | |||
11 | E | 81 | 76 | 0.01 |
A | B | C |
---|---|---|
0.18969 | 0.04141 | 0.04141 |
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 | 1.081 | 2.059 |
F5 | 0.000 | -1.081 | 2.059 |
F6 | 1.081 | 0.000 | -2.059 |
F7 | -1.081 | 0.000 | -2.059 |
C1 | C2 | C3 | F4 | F5 | F6 | F7 | |
---|---|---|---|---|---|---|---|
C1 | 1.2983 | 1.2983 | 2.3258 | 2.3258 | 2.3258 | 2.3258 | C2 | 1.2983 | 2.5965 | 1.3223 | 1.3223 | 3.5273 | 3.5273 | C3 | 1.2983 | 2.5965 | 3.5273 | 3.5273 | 1.3223 | 1.3223 | F4 | 2.3258 | 1.3223 | 3.5273 | 2.1628 | 4.3931 | 4.3931 | F5 | 2.3258 | 1.3223 | 3.5273 | 2.1628 | 4.3931 | 4.3931 | F6 | 2.3258 | 3.5273 | 1.3223 | 4.3931 | 4.3931 | 2.1628 | F7 | 2.3258 | 3.5273 | 1.3223 | 4.3931 | 4.3931 | 2.1628 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 125.131 | C1 | C2 | F5 | 125.131 | |
C1 | C3 | F6 | 125.131 | C1 | C3 | F7 | 125.131 | |
C2 | C1 | C3 | 180.000 | F4 | C2 | F5 | 109.738 | |
F6 | C3 | F7 | 109.738 |