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 | -512.410923 |
Energy at 298.15K | -512.411399 |
HF Energy | -511.278543 |
Nuclear repulsion energy | 283.278414 |
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 | 1635 | 1537 | 0.00 | |||
2 | A1 | 751 | 706 | 0.00 | |||
3 | A1 | 400 | 376 | 0.00 | |||
4 | B1 | 161 | 152 | 0.00 | |||
5 | B2 | 2193 | 2062 | 879.03 | |||
6 | B2 | 1084 | 1019 | 520.50 | |||
7 | B2 | 594 | 558 | 20.77 | |||
8 | E | 1344 | 1264 | 297.10 | |||
8 | E | 1344 | 1264 | 297.10 | |||
9 | E | 654 | 615 | 33.83 | |||
9 | E | 654 | 615 | 33.83 | |||
10 | E | 562 | 528 | 2.62 | |||
10 | E | 562 | 528 | 2.62 | |||
11 | E | 96 | 90 | 0.03 | |||
11 | E | 96 | 90 | 0.03 |
A | B | C |
---|---|---|
0.19149 | 0.04115 | 0.04115 |
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 | 1.308 |
C3 | 0.000 | 0.000 | -1.308 |
F4 | 0.000 | 1.076 | 2.067 |
F5 | 0.000 | -1.076 | 2.067 |
F6 | 1.076 | 0.000 | -2.067 |
F7 | -1.076 | 0.000 | -2.067 |
C1 | C2 | C3 | F4 | F5 | F6 | F7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3083 | 1.3083 | 2.3302 | 2.3302 | 2.3302 | 2.3302 | C2 | 1.3083 | 2.6166 | 1.3167 | 1.3167 | 3.5425 | 3.5425 | C3 | 1.3083 | 2.6166 | 3.5425 | 3.5425 | 1.3167 | 1.3167 | F4 | 2.3302 | 1.3167 | 3.5425 | 2.1526 | 4.4049 | 4.4049 | F5 | 2.3302 | 1.3167 | 3.5425 | 2.1526 | 4.4049 | 4.4049 | F6 | 2.3302 | 3.5425 | 1.3167 | 4.4049 | 4.4049 | 2.1526 | F7 | 2.3302 | 3.5425 | 1.3167 | 4.4049 | 4.4049 | 2.1526 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 125.173 | C1 | C2 | F5 | 125.173 | |
C1 | C3 | F6 | 125.173 | C1 | C3 | F7 | 125.173 | |
C2 | C1 | C3 | 180.000 | F4 | C2 | F5 | 109.654 | |
F6 | C3 | F7 | 109.654 |