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 | D3H | 1A1' |
hartrees | |
---|---|
Energy at 0K | -839.302091 |
Energy at 298.15K | |
HF Energy | -838.112302 |
Nuclear repulsion energy | 398.545163 |
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' | 783 | 783 | 0.00 | |||
2 | A1' | 667 | 667 | 0.00 | |||
3 | A2" | 984 | 984 | 403.28 | |||
4 | A2" | 533 | 533 | 52.75 | |||
5 | E' | 1023 | 1023 | 267.15 | |||
5 | E' | 1023 | 1023 | 267.15 | |||
6 | E' | 493 | 493 | 43.77 | |||
6 | E' | 493 | 493 | 43.77 | |||
7 | E' | 166 | 166 | 0.21 | |||
7 | E' | 166 | 166 | 0.21 | |||
8 | E" | 467 | 467 | 0.00 | |||
8 | E" | 467 | 467 | 0.00 |
A | B | C |
---|---|---|
0.11862 | 0.09921 | 0.09921 |
Point Group is D3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | 0.000 |
F2 | 0.000 | 1.579 | 0.000 |
F3 | 1.367 | -0.790 | 0.000 |
F4 | -1.367 | -0.790 | 0.000 |
F5 | 0.000 | 0.000 | 1.613 |
F6 | 0.000 | 0.000 | -1.613 |
P1 | F2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
P1 | 1.5790 | 1.5790 | 1.5790 | 1.6130 | 1.6130 | F2 | 1.5790 | 2.7350 | 2.7350 | 2.2572 | 2.2572 | F3 | 1.5790 | 2.7350 | 2.7350 | 2.2572 | 2.2572 | F4 | 1.5790 | 2.7350 | 2.7350 | 2.2572 | 2.2572 | F5 | 1.6130 | 2.2572 | 2.2572 | 2.2572 | 3.2260 | F6 | 1.6130 | 2.2572 | 2.2572 | 2.2572 | 3.2260 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | P1 | F3 | 120.000 | F2 | P1 | F4 | 120.000 | |
F2 | P1 | F5 | 90.000 | F2 | P1 | F6 | 90.000 | |
F3 | P1 | F4 | 120.000 | F3 | P1 | F5 | 90.000 | |
F3 | P1 | F6 | 90.000 | F4 | P1 | F5 | 90.000 | |
F4 | P1 | F6 | 90.000 | F5 | P1 | F6 | 180.000 |