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 | -839.051751 |
Energy at 298.15K | |
HF Energy | -838.046345 |
Nuclear repulsion energy | 402.016703 |
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' | 802 | 772 | ||||
2 | A1' | 685 | 659 | ||||
3 | A2" | 1022 | 983 | ||||
4 | A2" | 553 | 532 | ||||
5 | E' | 1046 | 1006 | ||||
5 | E' | 1046 | 1006 | ||||
6 | E' | 514 | 495 | ||||
6 | E' | 514 | 495 | ||||
7 | E' | 181 | 174 | ||||
7 | E' | 181 | 174 | ||||
8 | E" | 487 | 468 | ||||
8 | E" | 487 | 468 |
A | B | C |
---|---|---|
0.12040 | 0.10107 | 0.10107 |
Point Group is D3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | 0.000 |
F2 | 0.000 | 1.567 | 0.000 |
F3 | 1.357 | -0.784 | 0.000 |
F4 | -1.357 | -0.784 | 0.000 |
F5 | 0.000 | 0.000 | 1.596 |
F6 | 0.000 | 0.000 | -1.596 |
P1 | F2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
P1 | 1.5674 | 1.5674 | 1.5674 | 1.5960 | 1.5960 | F2 | 1.5674 | 2.7147 | 2.7147 | 2.2369 | 2.2369 | F3 | 1.5674 | 2.7147 | 2.7147 | 2.2369 | 2.2369 | F4 | 1.5674 | 2.7147 | 2.7147 | 2.2369 | 2.2369 | F5 | 1.5960 | 2.2369 | 2.2369 | 2.2369 | 3.1920 | F6 | 1.5960 | 2.2369 | 2.2369 | 2.2369 | 3.1920 |
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 |