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 | -574.747604 |
Energy at 298.15K | -574.751107 |
HF Energy | -573.542671 |
Nuclear repulsion energy | 360.490121 |
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' | 3177 | 2987 | 26.89 | |||
2 | A' | 1514 | 1424 | 6.27 | |||
3 | A' | 1378 | 1295 | 206.51 | |||
4 | A' | 1266 | 1191 | 199.66 | |||
5 | A' | 1185 | 1115 | 131.39 | |||
6 | A' | 897 | 843 | 48.87 | |||
7 | A' | 743 | 698 | 37.58 | |||
8 | A' | 594 | 559 | 16.40 | |||
9 | A' | 536 | 504 | 10.65 | |||
10 | A' | 372 | 350 | 0.06 | |||
11 | A' | 246 | 231 | 4.64 | |||
12 | A" | 1421 | 1336 | 25.23 | |||
13 | A" | 1313 | 1234 | 382.58 | |||
14 | A" | 1228 | 1154 | 104.07 | |||
15 | A" | 601 | 565 | 1.35 | |||
16 | A" | 426 | 400 | 1.40 | |||
17 | A" | 212 | 199 | 3.06 | |||
18 | A" | 75 | 71 | 0.86 |
A | B | C |
---|---|---|
0.12289 | 0.08109 | 0.06710 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.119 | -0.601 | 0.000 |
C2 | -0.602 | 0.747 | 0.000 |
F3 | 1.438 | -0.442 | 0.000 |
F4 | -0.232 | -1.296 | 1.083 |
F5 | -0.232 | -1.296 | -1.083 |
F6 | -0.232 | 1.435 | -1.097 |
F7 | -0.232 | 1.435 | 1.097 |
H8 | -1.691 | 0.600 | 0.000 |
C1 | C2 | F3 | F4 | F5 | F6 | F7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5287 | 1.3285 | 1.3339 | 1.3339 | 2.3388 | 2.3388 | 2.1727 | C2 | 1.5287 | 2.3614 | 2.3417 | 2.3417 | 1.3462 | 1.3462 | 1.0997 | F3 | 1.3285 | 2.3614 | 2.1660 | 2.1660 | 2.7415 | 2.7415 | 3.2986 | F4 | 1.3339 | 2.3417 | 2.1660 | 2.1657 | 3.4939 | 2.7307 | 2.6261 | F5 | 1.3339 | 2.3417 | 2.1660 | 2.1657 | 2.7307 | 3.4939 | 2.6261 | F6 | 2.3388 | 1.3462 | 2.7415 | 3.4939 | 2.7307 | 2.1936 | 2.0074 | F7 | 2.3388 | 1.3462 | 2.7415 | 2.7307 | 3.4939 | 2.1936 | 2.0074 | H8 | 2.1727 | 1.0997 | 3.2986 | 2.6261 | 2.6261 | 2.0074 | 2.0074 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F6 | 108.716 | C1 | C2 | F7 | 108.716 | |
C1 | C2 | H8 | 110.438 | C2 | C1 | F3 | 111.280 | |
C2 | C1 | F4 | 109.590 | C2 | C1 | F5 | 109.590 | |
F3 | C1 | F4 | 108.891 | F3 | C1 | F5 | 108.891 | |
F4 | C1 | F5 | 108.549 | F6 | C2 | F7 | 109.126 | |
F6 | C2 | H8 | 109.906 | F7 | C2 | H8 | 109.906 |