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 | -840.396921 |
Energy at 298.15K | -840.390461 |
HF Energy | -838.050724 |
Nuclear repulsion energy | 409.999603 |
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' | 874 | 824 | 0.00 | 5.89 | 0.00 | 0.00 |
2 | A1' | 725 | 683 | 0.00 | 1.09 | 0.73 | 0.85 |
3 | A2" | 1081 | 1018 | 459.98 | 0.00 | 0.00 | 0.00 |
4 | A2" | 598 | 564 | 65.62 | 0.00 | 0.00 | 0.00 |
5 | E' | 1122 | 1057 | 319.11 | 0.40 | 0.75 | 0.86 |
5 | E' | 1122 | 1057 | 319.11 | 0.40 | 0.75 | 0.86 |
6 | E' | 558 | 526 | 56.85 | 0.41 | 0.75 | 0.86 |
6 | E' | 558 | 526 | 56.85 | 0.41 | 0.75 | 0.86 |
7 | E' | 194 | 183 | 0.27 | 0.13 | 0.75 | 0.86 |
7 | E' | 194 | 183 | 0.27 | 0.13 | 0.75 | 0.86 |
8 | E" | 530 | 499 | 0.00 | 0.65 | 0.75 | 0.86 |
8 | E" | 530 | 499 | 0.00 | 0.65 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.12061 | 0.10122 | 0.10122 |
Point Group is D3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | 0.000 |
F2 | 0.000 | 1.566 | 0.000 |
F3 | 1.356 | -0.783 | 0.000 |
F4 | -1.356 | -0.783 | 0.000 |
F5 | 0.000 | 0.000 | 1.595 |
F6 | 0.000 | 0.000 | -1.595 |
P1 | F2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
P1 | 1.5660 | 1.5660 | 1.5660 | 1.5950 | 1.5950 | F2 | 1.5660 | 2.7123 | 2.7123 | 2.2352 | 2.2352 | F3 | 1.5660 | 2.7123 | 2.7123 | 2.2352 | 2.2352 | F4 | 1.5660 | 2.7123 | 2.7123 | 2.2352 | 2.2352 | F5 | 1.5950 | 2.2352 | 2.2352 | 2.2352 | 3.1901 | F6 | 1.5950 | 2.2352 | 2.2352 | 2.2352 | 3.1901 |
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 |
Electronic state