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 | -840.630301 |
Energy at 298.15K | |
HF Energy | -840.130731 |
Nuclear repulsion energy | 407.380058 |
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' | 809 | 809 | 0.00 | |||
2 | A1' | 649 | 649 | 0.00 | |||
3 | A2" | 960 | 960 | 404.22 | |||
4 | A2" | 573 | 573 | 56.30 | |||
5 | E' | 1022 | 1022 | 271.17 | |||
5 | E' | 1022 | 1022 | 271.16 | |||
6 | E' | 530 | 530 | 39.69 | |||
6 | E' | 530 | 530 | 39.69 | |||
7 | E' | 171 | 171 | 0.06 | |||
7 | E' | 171 | 171 | 0.06 | |||
8 | E" | 509 | 509 | 0.00 | |||
8 | E" | 509 | 509 | 0.00 |
A | B | C |
---|---|---|
0.12421 | 0.10356 | 0.10356 |
Point Group is D3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | 0.000 |
F2 | 0.000 | 1.543 | 0.000 |
F3 | 1.336 | -0.772 | 0.000 |
F4 | -1.336 | -0.772 | 0.000 |
F5 | 0.000 | 0.000 | 1.581 |
F6 | 0.000 | 0.000 | -1.581 |
P1 | F2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
P1 | 1.5431 | 1.5431 | 1.5431 | 1.5806 | 1.5806 | F2 | 1.5431 | 2.6727 | 2.6727 | 2.2089 | 2.2089 | F3 | 1.5431 | 2.6727 | 2.6727 | 2.2089 | 2.2089 | F4 | 1.5431 | 2.6727 | 2.6727 | 2.2089 | 2.2089 | F5 | 1.5806 | 2.2089 | 2.2089 | 2.2089 | 3.1612 | F6 | 1.5806 | 2.2089 | 2.2089 | 2.2089 | 3.1612 |
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 |