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 | -512.123104 |
Energy at 298.15K | -512.123660 |
HF Energy | -511.250253 |
Nuclear repulsion energy | 285.555707 |
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 | 1709 | 1582 | 0.00 | |||
2 | A1 | 778 | 720 | 0.00 | |||
3 | A1 | 410 | 380 | 0.00 | |||
4 | B1 | 169 | 156 | 0.00 | |||
5 | B2 | 2283 | 2114 | 1062.39 | |||
6 | B2 | 1127 | 1043 | 558.32 | |||
7 | B2 | 602 | 558 | 21.98 | |||
8 | E | 1395 | 1291 | 305.46 | |||
8 | E | 1395 | 1291 | 305.46 | |||
9 | E | 685 | 634 | 45.11 | |||
9 | E | 685 | 634 | 45.11 | |||
10 | E | 587 | 544 | 1.41 | |||
10 | E | 587 | 544 | 1.41 | |||
11 | E | 97 | 90 | 0.04 | |||
11 | E | 97 | 90 | 0.04 |
A | B | C |
---|---|---|
0.19332 | 0.04199 | 0.04199 |
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 | 1.289 |
C3 | 0.000 | 0.000 | -1.289 |
F4 | 0.000 | 1.071 | 2.046 |
F5 | 0.000 | -1.071 | 2.046 |
F6 | 1.071 | 0.000 | -2.046 |
F7 | -1.071 | 0.000 | -2.046 |
C1 | C2 | C3 | F4 | F5 | F6 | F7 | |
---|---|---|---|---|---|---|---|
C1 | 1.2886 | 1.2886 | 2.3091 | 2.3091 | 2.3091 | 2.3091 | C2 | 1.2886 | 2.5772 | 1.3117 | 1.3117 | 3.5020 | 3.5020 | C3 | 1.2886 | 2.5772 | 3.5020 | 3.5020 | 1.3117 | 1.3117 | F4 | 2.3091 | 1.3117 | 3.5020 | 2.1424 | 4.3626 | 4.3626 | F5 | 2.3091 | 1.3117 | 3.5020 | 2.1424 | 4.3626 | 4.3626 | F6 | 2.3091 | 3.5020 | 1.3117 | 4.3626 | 4.3626 | 2.1424 | F7 | 2.3091 | 3.5020 | 1.3117 | 4.3626 | 4.3626 | 2.1424 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 125.247 | C1 | C2 | F5 | 125.247 | |
C1 | C3 | F6 | 125.247 | C1 | C3 | F7 | 125.247 | |
C2 | C1 | C3 | 180.000 | F4 | C2 | F5 | 109.506 | |
F6 | C3 | F7 | 109.506 |