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 | C4V | 2A1 |
hartrees | |
---|---|
Energy at 0K | -129.373893 |
Energy at 298.15K | -129.376767 |
HF Energy | -128.760465 |
Nuclear repulsion energy | 159.420602 |
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 | 1175 | 1135 | 330.62 | |||
2 | A1 | 589 | 569 | 3.06 | |||
3 | A1 | 342 | 330 | 54.72 | |||
4 | B1 | 320 | 310 | 0.00 | |||
5 | B2 | 1208 | 1167 | 0.00 | |||
6 | B2 | 266 | 257 | 0.00 | |||
7 | E | 1048 | 1013 | 1807.33 | |||
7 | E | 1048 | 1013 | 1807.33 | |||
8 | E | 387 | 374 | 5.10 | |||
8 | E | 387 | 374 | 5.10 | |||
9 | E | 262 | 253 | 0.58 | |||
9 | E | 262 | 253 | 0.58 |
A | B | C |
---|---|---|
0.09876 | 0.09876 | 0.06892 |
Point Group is C4v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.223 |
F2 | 0.000 | 0.000 | -1.474 |
F3 | 0.000 | 1.794 | 0.269 |
F4 | -1.794 | 0.000 | 0.269 |
F5 | 0.000 | -1.794 | 0.269 |
F6 | 1.794 | 0.000 | 0.269 |
S1 | F2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
S1 | 1.6976 | 1.7946 | 1.7946 | 1.7946 | 1.7946 | F2 | 1.6976 | 2.5019 | 2.5019 | 2.5019 | 2.5019 | F3 | 1.7946 | 2.5019 | 2.5371 | 3.5880 | 2.5371 | F4 | 1.7946 | 2.5019 | 2.5371 | 2.5371 | 3.5880 | F5 | 1.7946 | 2.5019 | 3.5880 | 2.5371 | 2.5371 | F6 | 1.7946 | 2.5019 | 2.5371 | 3.5880 | 2.5371 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | S1 | F3 | 91.478 | F2 | S1 | F4 | 91.478 | |
F2 | S1 | F5 | 91.478 | F2 | S1 | F6 | 91.478 | |
F3 | S1 | F4 | 89.962 | F3 | S1 | F5 | 177.044 | |
F3 | S1 | F6 | 89.962 | F4 | S1 | F5 | 89.962 | |
F4 | S1 | F6 | 177.044 | F5 | S1 | F6 | 89.962 |