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 | -839.713474 |
Energy at 298.15K | |
HF Energy | -838.306736 |
Nuclear repulsion energy | 407.876072 |
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' | 836 | 787 | 0.00 | |||
2 | A1' | 673 | 633 | 0.00 | |||
3 | A2" | 994 | 935 | 416.08 | |||
4 | A2" | 581 | 547 | 61.92 | |||
5 | E' | 1056 | 994 | 280.73 | |||
5 | E' | 1056 | 994 | 280.73 | |||
6 | E' | 539 | 507 | 45.56 | |||
6 | E' | 539 | 507 | 45.56 | |||
7 | E' | 175 | 164 | 0.14 | |||
7 | E' | 175 | 164 | 0.14 | |||
8 | E" | 515 | 485 | 0.00 | |||
8 | E" | 515 | 485 | 0.00 |
A | B | C |
---|---|---|
0.12452 | 0.10381 | 0.10381 |
Point Group is D3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | 0.000 |
F2 | 0.000 | 1.541 | 0.000 |
F3 | 1.335 | -0.771 | 0.000 |
F4 | -1.335 | -0.771 | 0.000 |
F5 | 0.000 | 0.000 | 1.579 |
F6 | 0.000 | 0.000 | -1.579 |
P1 | F2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
P1 | 1.5412 | 1.5412 | 1.5412 | 1.5787 | 1.5787 | F2 | 1.5412 | 2.6694 | 2.6694 | 2.2063 | 2.2063 | F3 | 1.5412 | 2.6694 | 2.6694 | 2.2063 | 2.2063 | F4 | 1.5412 | 2.6694 | 2.6694 | 2.2063 | 2.2063 | F5 | 1.5787 | 2.2063 | 2.2063 | 2.2063 | 3.1575 | F6 | 1.5787 | 2.2063 | 2.2063 | 2.2063 | 3.1575 |
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 |