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 | -895.643164 |
Energy at 298.15K | -895.646717 |
HF Energy | -894.648728 |
Nuclear repulsion energy | 419.598420 |
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 | 947 | 876 | 192.74 | |||
2 | A1 | 669 | 619 | 14.27 | |||
3 | A1 | 586 | 542 | 52.56 | |||
4 | B1 | 482 | 446 | 0.00 | |||
5 | B2 | 624 | 578 | 0.00 | |||
6 | B2 | 252 | 233 | 0.00 | |||
7 | E | 892 | 826 | 545.65 | |||
7 | E | 892 | 826 | 545.65 | |||
8 | E | 549 | 508 | 8.49 | |||
8 | E | 549 | 508 | 8.49 | |||
9 | E | 374 | 346 | 0.27 | |||
9 | E | 374 | 346 | 0.27 |
A | B | C |
---|---|---|
0.12337 | 0.12337 | 0.08721 |
Point Group is C4v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.202 |
F2 | 0.000 | 0.000 | -1.340 |
F3 | 0.000 | 1.595 | 0.245 |
F4 | -1.595 | 0.000 | 0.245 |
F5 | 0.000 | -1.595 | 0.245 |
F6 | 1.595 | 0.000 | 0.245 |
S1 | F2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
S1 | 1.5422 | 1.5954 | 1.5954 | 1.5954 | 1.5954 | F2 | 1.5422 | 2.2487 | 2.2487 | 2.2487 | 2.2487 | F3 | 1.5954 | 2.2487 | 2.2555 | 3.1897 | 2.2555 | F4 | 1.5954 | 2.2487 | 2.2555 | 2.2555 | 3.1897 | F5 | 1.5954 | 2.2487 | 3.1897 | 2.2555 | 2.2555 | F6 | 1.5954 | 2.2487 | 2.2555 | 3.1897 | 2.2555 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | S1 | F3 | 91.548 | F2 | S1 | F4 | 91.548 | |
F2 | S1 | F5 | 91.548 | F2 | S1 | F6 | 91.548 | |
F3 | S1 | F4 | 89.958 | F3 | S1 | F5 | 176.904 | |
F3 | S1 | F6 | 89.958 | F4 | S1 | F5 | 89.958 | |
F4 | S1 | F6 | 176.904 | F5 | S1 | F6 | 89.958 |