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 | -895.850995 |
Energy at 298.15K | -895.854039 |
HF Energy | -894.595128 |
Nuclear repulsion energy | 404.049757 |
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 | 859 | 827 | ||||
2 | A1 | 494 | 475 | ||||
3 | B1 | 409 | 394 | ||||
4 | B2 | 214 | 206 | ||||
5 | E | 826 | 795 | ||||
6 | E | 826 | 795 | ||||
7 | E | 608 | 585 | ||||
7 | E | 587 | 565 | ||||
8 | E | 466 | 449 | ||||
8 | E | 466 | 449 | ||||
9 | E | 319 | 307 | ||||
9 | E | 319 | 307 |
A | B | C |
---|---|---|
0.11442 | 0.11442 | 0.08079 |
Point Group is C4v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.208 |
F2 | 0.000 | 0.000 | -1.390 |
F3 | 0.000 | 1.657 | 0.255 |
F4 | -1.657 | 0.000 | 0.255 |
F5 | 0.000 | -1.657 | 0.255 |
F6 | 1.657 | 0.000 | 0.255 |
S1 | F2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
S1 | 1.5977 | 1.6577 | 1.6577 | 1.6577 | 1.6577 | F2 | 1.5977 | 2.3345 | 2.3345 | 2.3345 | 2.3345 | F3 | 1.6577 | 2.3345 | 2.3434 | 3.3141 | 2.3434 | F4 | 1.6577 | 2.3345 | 2.3434 | 2.3434 | 3.3141 | F5 | 1.6577 | 2.3345 | 3.3141 | 2.3434 | 2.3434 | F6 | 1.6577 | 2.3345 | 2.3434 | 3.3141 | 2.3434 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | S1 | F3 | 91.613 | F2 | S1 | F4 | 91.613 | |
F2 | S1 | F5 | 91.613 | F2 | S1 | F6 | 91.613 | |
F3 | S1 | F4 | 89.955 | F3 | S1 | F5 | 176.774 | |
F3 | S1 | F6 | 89.955 | F4 | S1 | F5 | 89.955 | |
F4 | S1 | F6 | 176.774 | F5 | S1 | F6 | 89.955 |