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 | -839.042293 |
Energy at 298.15K | |
HF Energy | -838.048564 |
Nuclear repulsion energy | 404.403793 |
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' | 827 | 776 | 0.00 | |||
2 | A1' | 702 | 658 | 0.00 | |||
3 | A2" | 1042 | 978 | 404.67 | |||
4 | A2" | 566 | 531 | 57.33 | |||
5 | E' | 1075 | 1009 | 276.48 | |||
5 | E' | 1075 | 1009 | 276.48 | |||
6 | E' | 527 | 494 | 48.39 | |||
6 | E' | 527 | 494 | 48.39 | |||
7 | E' | 184 | 173 | 0.12 | |||
7 | E' | 184 | 173 | 0.12 | |||
8 | E" | 499 | 469 | 0.00 | |||
8 | E" | 499 | 469 | 0.00 |
A | B | C |
---|---|---|
0.12196 | 0.10222 | 0.10222 |
Point Group is D3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | 0.000 |
F2 | 0.000 | 1.557 | 0.000 |
F3 | 1.349 | -0.779 | 0.000 |
F4 | -1.349 | -0.779 | 0.000 |
F5 | 0.000 | 0.000 | 1.588 |
F6 | 0.000 | 0.000 | -1.588 |
P1 | F2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
P1 | 1.5573 | 1.5573 | 1.5573 | 1.5879 | 1.5879 | F2 | 1.5573 | 2.6973 | 2.6973 | 2.2241 | 2.2241 | F3 | 1.5573 | 2.6973 | 2.6973 | 2.2241 | 2.2241 | F4 | 1.5573 | 2.6973 | 2.6973 | 2.2241 | 2.2241 | F5 | 1.5879 | 2.2241 | 2.2241 | 2.2241 | 3.1759 | F6 | 1.5879 | 2.2241 | 2.2241 | 2.2241 | 3.1759 |
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 |