Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -711.575853 |
Energy at 298.15K | |
HF Energy | -710.179323 |
Nuclear repulsion energy | 508.798252 |
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' | 1873 | 1754 | 140.17 | |||
2 | A' | 1462 | 1369 | 209.66 | |||
3 | A' | 1385 | 1297 | 203.89 | |||
4 | A' | 1272 | 1191 | 125.19 | |||
5 | A' | 1246 | 1167 | 181.47 | |||
6 | A' | 1057 | 990 | 255.64 | |||
7 | A' | 770 | 721 | 13.69 | |||
8 | A' | 652 | 611 | 14.95 | |||
9 | A' | 603 | 565 | 0.69 | |||
10 | A' | 507 | 475 | 3.88 | |||
11 | A' | 371 | 348 | 1.00 | |||
12 | A' | 362 | 339 | 0.64 | |||
13 | A' | 249 | 233 | 1.31 | |||
14 | A' | 181 | 170 | 1.65 | |||
15 | A" | 1240 | 1161 | 284.77 | |||
16 | A" | 635 | 595 | 2.18 | |||
17 | A" | 547 | 512 | 2.29 | |||
18 | A" | 461 | 432 | 3.51 | |||
19 | A" | 239 | 224 | 0.98 | |||
20 | A" | 120 | 113 | 0.37 | |||
21 | A" | 34 | 32 | 0.00 |
A | B | C |
---|---|---|
0.08383 | 0.04179 | 0.03275 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.023 | 1.419 | 0.000 |
C2 | -0.502 | 0.173 | 0.000 |
C3 | 0.280 | -1.096 | 0.000 |
F4 | -0.811 | 2.480 | 0.000 |
F5 | 1.257 | 1.739 | 0.000 |
F6 | -1.838 | -0.018 | 0.000 |
F7 | 1.603 | -0.861 | 0.000 |
F8 | -0.023 | -1.835 | 1.086 |
F9 | -0.023 | -1.835 | -1.086 |
C1 | C2 | C3 | F4 | F5 | F6 | F7 | F8 | F9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.3347 | 2.5330 | 1.3215 | 1.3202 | 2.3146 | 2.8010 | 3.4301 | 3.4301 | C2 | 1.3347 | 1.4902 | 2.3275 | 2.3553 | 1.3501 | 2.3456 | 2.3323 | 2.3323 | C3 | 2.5330 | 1.4902 | 3.7384 | 2.9987 | 2.3768 | 1.3444 | 1.3483 | 1.3483 | F4 | 1.3215 | 2.3275 | 3.7384 | 2.1976 | 2.7001 | 4.1224 | 4.5183 | 4.5183 | F5 | 1.3202 | 2.3553 | 2.9987 | 2.1976 | 3.5594 | 2.6230 | 3.9485 | 3.9485 | F6 | 2.3146 | 1.3501 | 2.3768 | 2.7001 | 3.5594 | 3.5438 | 2.7887 | 2.7887 | F7 | 2.8010 | 2.3456 | 1.3444 | 4.1224 | 2.6230 | 3.5438 | 2.1850 | 2.1850 | F8 | 3.4301 | 2.3323 | 1.3483 | 4.5183 | 3.9485 | 2.7887 | 2.1850 | 2.1729 | F9 | 3.4301 | 2.3323 | 1.3483 | 4.5183 | 3.9485 | 2.7887 | 2.1850 | 2.1729 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 127.363 | C1 | C2 | F6 | 119.114 | |
C2 | C1 | F4 | 122.387 | C2 | C1 | F5 | 125.033 | |
C2 | C3 | F7 | 111.580 | C2 | C3 | F8 | 110.403 | |
C2 | C3 | F9 | 110.403 | C3 | C2 | F6 | 113.524 | |
F4 | C1 | F5 | 112.579 | F7 | C3 | F8 | 108.476 | |
F7 | C3 | F9 | 108.476 | F8 | C3 | F8 | 0.000 |