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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -508.325681 |
Energy at 298.15K | -508.327897 |
HF Energy | -507.598505 |
Nuclear repulsion energy | 270.975665 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 1354 | 1313 | ||||
2 | A' | 1203 | 1167 | ||||
3 | A' | 934 | 906 | ||||
4 | A' | 817 | 792 | ||||
5 | A' | 628 | 609 | ||||
6 | A' | 550 | 533 | ||||
7 | A' | 404 | 392 | ||||
8 | A' | 236 | 229 | ||||
9 | A" | 1338 | 1298 | ||||
10 | A" | 574 | 557 | ||||
11 | A" | 402 | 390 | ||||
12 | A" | 119 | 116 |
A | B | C |
---|---|---|
0.17497 | 0.09808 | 0.09619 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.322 | 0.217 | 0.000 |
O2 | -1.110 | 0.361 | 0.000 |
F3 | -1.536 | -1.102 | 0.000 |
F4 | 0.769 | 1.503 | 0.000 |
F5 | 0.769 | -0.434 | 1.106 |
F6 | 0.769 | -0.434 | -1.106 |
C1 | O2 | F3 | F4 | F5 | F6 | |
---|---|---|---|---|---|---|
C1 | 1.4393 | 2.2782 | 1.3615 | 1.3591 | 1.3591 | O2 | 1.4393 | 1.5234 | 2.1991 | 2.3210 | 2.3210 | F3 | 2.2782 | 1.5234 | 3.4782 | 2.6423 | 2.6423 | F4 | 1.3615 | 2.1991 | 3.4782 | 2.2305 | 2.2305 | F5 | 1.3591 | 2.3210 | 2.6423 | 2.2305 | 2.2121 | F6 | 1.3591 | 2.3210 | 2.6423 | 2.2305 | 2.2121 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | F3 | 100.485 | O2 | C1 | F4 | 103.440 | |
O2 | C1 | F5 | 112.043 | O2 | C1 | F6 | 112.043 | |
F4 | C1 | F5 | 110.141 | F4 | C1 | F6 | 110.141 | |
F5 | C1 | F6 | 108.936 |