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 | -512.424583 |
Energy at 298.15K | -512.425027 |
HF Energy | -511.277648 |
Nuclear repulsion energy | 282.674131 |
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 | 1620 | 1620 | 0.00 | |||
2 | A1 | 742 | 742 | 0.00 | |||
3 | A1 | 397 | 397 | 0.00 | |||
4 | B1 | 160 | 160 | 0.00 | |||
5 | B2 | 2184 | 2184 | 875.19 | |||
6 | B2 | 1070 | 1070 | 517.15 | |||
7 | B2 | 588 | 588 | 20.13 | |||
8 | E | 1329 | 1329 | 290.81 | |||
8 | E | 1329 | 1329 | 290.81 | |||
9 | E | 646 | 646 | 32.61 | |||
9 | E | 646 | 646 | 32.61 | |||
10 | E | 557 | 557 | 2.62 | |||
10 | E | 557 | 557 | 2.62 | |||
11 | E | 96 | 96 | 0.04 | |||
11 | E | 96 | 96 | 0.04 |
A | B | C |
---|---|---|
0.19040 | 0.04101 | 0.04101 |
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 | 1.310 |
C3 | 0.000 | 0.000 | -1.310 |
F4 | 0.000 | 1.079 | 2.070 |
F5 | 0.000 | -1.079 | 2.070 |
F6 | 1.079 | 0.000 | -2.070 |
F7 | -1.079 | 0.000 | -2.070 |
C1 | C2 | C3 | F4 | F5 | F6 | F7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3097 | 1.3097 | 2.3346 | 2.3346 | 2.3346 | 2.3346 | C2 | 1.3097 | 2.6193 | 1.3204 | 1.3204 | 3.5480 | 3.5480 | C3 | 1.3097 | 2.6193 | 3.5480 | 3.5480 | 1.3204 | 1.3204 | F4 | 2.3346 | 1.3204 | 3.5480 | 2.1588 | 4.4127 | 4.4127 | F5 | 2.3346 | 1.3204 | 3.5480 | 2.1588 | 4.4127 | 4.4127 | F6 | 2.3346 | 3.5480 | 1.3204 | 4.4127 | 4.4127 | 2.1588 | F7 | 2.3346 | 3.5480 | 1.3204 | 4.4127 | 4.4127 | 2.1588 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 125.166 | C1 | C2 | F5 | 125.166 | |
C1 | C3 | F6 | 125.166 | C1 | C3 | F7 | 125.166 | |
C2 | C1 | C3 | 180.000 | F4 | C2 | F5 | 109.668 | |
F6 | C3 | F7 | 109.668 |