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 | -839.093466 |
Energy at 298.15K | |
HF Energy | -838.062281 |
Nuclear repulsion energy | 400.525358 |
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' | 780 | 748 | ||||
2 | A1' | 649 | 623 | ||||
3 | A2" | 966 | 927 | ||||
4 | A2" | 540 | 519 | ||||
5 | E' | 1010 | 969 | ||||
5 | E' | 1010 | 969 | ||||
6 | E' | 503 | 482 | ||||
6 | E' | 503 | 482 | ||||
7 | E' | 162 | 156 | ||||
7 | E' | 162 | 155 | ||||
8 | E" | 478 | 458 | ||||
8 | E" | 477 | 458 |
A | B | C |
---|---|---|
0.11982 | 0.10021 | 0.10021 |
Point Group is D3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | 0.000 |
F2 | 0.000 | 1.571 | 0.000 |
F3 | 1.361 | -0.786 | 0.000 |
F4 | -1.361 | -0.786 | 0.000 |
F5 | 0.000 | 0.000 | 1.605 |
F6 | 0.000 | 0.000 | -1.605 |
P1 | F2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
P1 | 1.5711 | 1.5711 | 1.5711 | 1.6050 | 1.6050 | F2 | 1.5711 | 2.7213 | 2.7213 | 2.2460 | 2.2460 | F3 | 1.5711 | 2.7213 | 2.7213 | 2.2460 | 2.2460 | F4 | 1.5711 | 2.7213 | 2.7213 | 2.2460 | 2.2460 | F5 | 1.6050 | 2.2460 | 2.2460 | 2.2460 | 3.2101 | F6 | 1.6050 | 2.2460 | 2.2460 | 2.2460 | 3.2101 |
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 |