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 |
---|
hartrees | |
---|---|
Energy at 0K | |
Energy at 298.15K | -0.480906 |
HF Energy | -0.480906 |
Nuclear repulsion energy | 324.564696 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1g | 691 | 735 | 0.00 | 65.30 | 0.01 | 0.02 |
2 | Eg | 517 | 550 | 0.00 | 20.59 | 0.70 | 0.83 |
2 | Eg | 517 | 550 | 0.00 | 17.38 | 0.75 | 0.86 |
3 | T1u | 784 | 833 | 620.50 | 0.00 | 0.00 | 0.00 |
3 | T1u | 784 | 833 | 541.27 | 0.00 | 0.00 | 0.00 |
3 | T1u | 784 | 833 | 582.30 | 0.00 | 0.00 | 0.00 |
4 | T1u | 448 | 476 | 152.09 | 0.00 | 0.00 | 0.00 |
4 | T1u | 448 | 476 | 147.69 | 0.00 | 0.00 | 0.00 |
4 | T1u | 448 | 476 | 150.05 | 0.00 | 0.00 | 0.00 |
5 | T2g | 374 | 398 | 0.00 | 4.00 | 0.75 | 0.86 |
5 | T2g | 374 | 398 | 0.00 | 3.84 | 0.75 | 0.86 |
5 | T2g | 374 | 398 | 0.00 | 3.63 | 0.75 | 0.86 |
6 | T2u | 247 | 262 | 0.01 | 0.00 | 0.00 | 0.00 |
6 | T2u | 247 | 262 | 0.00 | 0.00 | 0.00 | 0.00 |
6 | T2u | 247 | 262 | 0.02 | 0.00 | 0.00 | 0.00 |
A | B | C |
---|---|---|
0.09188 | 0.09188 | 0.09188 |
Point Group is Oh
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.000 |
F2 | 0.000 | 0.000 | 1.554 |
F3 | 0.000 | 1.554 | 0.000 |
F4 | 1.554 | 0.000 | 0.000 |
F5 | 0.000 | -1.554 | 0.000 |
F6 | -1.554 | 0.000 | 0.000 |
F7 | 0.000 | 0.000 | -1.554 |
S1 | F2 | F3 | F4 | F5 | F6 | F7 | |
---|---|---|---|---|---|---|---|
S1 | 1.5538 | 1.5538 | 1.5538 | 1.5538 | 1.5538 | 1.5538 | F2 | 1.5538 | 2.1974 | 2.1974 | 2.1974 | 2.1974 | 3.1076 | F3 | 1.5538 | 2.1974 | 2.1974 | 3.1076 | 2.1974 | 2.1974 | F4 | 1.5538 | 2.1974 | 2.1974 | 2.1974 | 3.1076 | 2.1974 | F5 | 1.5538 | 2.1974 | 3.1076 | 2.1974 | 2.1974 | 2.1974 | F6 | 1.5538 | 2.1974 | 2.1974 | 3.1076 | 2.1974 | 2.1974 | F7 | 1.5538 | 3.1076 | 2.1974 | 2.1974 | 2.1974 | 2.1974 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | S1 | F3 | 90.000 | F2 | S1 | F4 | 90.000 | |
F2 | S1 | F5 | 90.000 | F2 | S1 | F6 | 90.000 | |
F2 | S1 | F7 | 180.000 | F3 | S1 | F4 | 90.000 | |
F3 | S1 | F5 | 180.000 | F3 | S1 | F6 | 90.000 | |
F3 | S1 | F7 | 90.000 | F4 | S1 | F5 | 90.000 | |
F4 | S1 | F6 | 180.000 | F4 | S1 | F7 | 90.000 | |
F5 | S1 | F6 | 90.000 | F5 | S1 | F7 | 90.000 | |
F6 | S1 | F7 | 90.000 |