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 | -894.967935 |
Energy at 298.15K | -894.969562 |
HF Energy | -894.190639 |
Nuclear repulsion energy | 373.738475 |
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 | 776 | 776 | ||||
2 | A1 | 309 | 309 | ||||
3 | B1 | 290 | 290 | ||||
4 | B2 | 96 | 96 | ||||
5 | E | 683 | 683 | ||||
6 | E | 683 | 683 | ||||
7 | E | 514 | 514 | ||||
7 | E | 509 | 509 | ||||
8 | E | 312 | 312 | ||||
8 | E | 312 | 312 | ||||
9 | E | 198 | 198 | ||||
9 | E | 197 | 197 |
A | B | C |
---|---|---|
0.09793 | 0.09793 | 0.06888 |
Point Group is C4v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 0.000 | 0.215 |
F2 | 0.000 | 0.000 | -1.494 |
F3 | 0.000 | 1.795 | 0.278 |
F4 | -1.795 | 0.000 | 0.278 |
F5 | 0.000 | -1.795 | 0.278 |
F6 | 1.795 | 0.000 | 0.278 |
S1 | F2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
S1 | 1.7095 | 1.7956 | 1.7956 | 1.7956 | 1.7956 | F2 | 1.7095 | 2.5222 | 2.5222 | 2.5222 | 2.5222 | F3 | 1.7956 | 2.5222 | 2.5379 | 3.5891 | 2.5379 | F4 | 1.7956 | 2.5222 | 2.5379 | 2.5379 | 3.5891 | F5 | 1.7956 | 2.5222 | 3.5891 | 2.5379 | 2.5379 | F6 | 1.7956 | 2.5222 | 2.5379 | 3.5891 | 2.5379 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | S1 | F3 | 92.006 | F2 | S1 | F4 | 92.006 | |
F2 | S1 | F5 | 92.006 | F2 | S1 | F6 | 92.006 | |
F3 | S1 | F4 | 89.930 | F3 | S1 | F5 | 175.988 | |
F3 | S1 | F6 | 89.930 | F4 | S1 | F5 | 89.930 | |
F4 | S1 | F6 | 175.988 | F5 | S1 | F6 | 89.930 |