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 | -575.816123 |
Energy at 298.15K | |
HF Energy | -575.364693 |
Nuclear repulsion energy | 359.523667 |
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' | 3159 | 3159 | 25.02 | |||
2 | A' | 1474 | 1474 | 0.62 | |||
3 | A' | 1333 | 1333 | 162.83 | |||
4 | A' | 1211 | 1211 | 213.92 | |||
5 | A' | 1151 | 1151 | 149.24 | |||
6 | A' | 877 | 877 | 55.28 | |||
7 | A' | 727 | 727 | 34.58 | |||
8 | A' | 581 | 581 | 14.75 | |||
9 | A' | 523 | 523 | 8.30 | |||
10 | A' | 364 | 364 | 0.05 | |||
11 | A' | 246 | 246 | 4.38 | |||
12 | A" | 1416 | 1416 | 12.69 | |||
13 | A" | 1231 | 1231 | 391.73 | |||
14 | A" | 1158 | 1158 | 113.18 | |||
15 | A" | 585 | 585 | 0.67 | |||
16 | A" | 418 | 418 | 1.09 | |||
17 | A" | 213 | 213 | 2.95 | |||
18 | A" | 71 | 71 | 0.88 |
A | B | C |
---|---|---|
0.12218 | 0.08065 | 0.06671 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.120 | -0.600 | 0.000 |
C2 | -0.602 | 0.748 | 0.000 |
F3 | 1.443 | -0.447 | 0.000 |
F4 | -0.234 | -1.299 | 1.086 |
F5 | -0.234 | -1.299 | -1.086 |
F6 | -0.234 | 1.439 | -1.100 |
F7 | -0.234 | 1.439 | 1.100 |
H8 | -1.684 | 0.613 | 0.000 |
C1 | C2 | F3 | F4 | F5 | F6 | F7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5292 | 1.3321 | 1.3389 | 1.3389 | 2.3440 | 2.3440 | 2.1738 | C2 | 1.5292 | 2.3683 | 2.3459 | 2.3459 | 1.3507 | 1.3507 | 1.0898 | F3 | 1.3321 | 2.3683 | 2.1719 | 2.1719 | 2.7525 | 2.7525 | 3.3014 | F4 | 1.3389 | 2.3459 | 2.1719 | 2.1724 | 3.5037 | 2.7379 | 2.6340 | F5 | 1.3389 | 2.3459 | 2.1719 | 2.1724 | 2.7379 | 3.5037 | 2.6340 | F6 | 2.3440 | 1.3507 | 2.7525 | 3.5037 | 2.7379 | 2.2003 | 1.9989 | F7 | 2.3440 | 1.3507 | 2.7525 | 2.7379 | 3.5037 | 2.2003 | 1.9989 | H8 | 2.1738 | 1.0898 | 3.3014 | 2.6340 | 2.6340 | 1.9989 | 1.9989 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F6 | 108.804 | C1 | C2 | F7 | 108.804 | |
C1 | C2 | H8 | 111.088 | C2 | C1 | F3 | 111.547 | |
C2 | C1 | F4 | 109.584 | C2 | C1 | F5 | 109.584 | |
F3 | C1 | F4 | 108.812 | F3 | C1 | F5 | 108.812 | |
F4 | C1 | F5 | 108.441 | F6 | C2 | F7 | 109.075 | |
F6 | C2 | H8 | 109.518 | F7 | C2 | H8 | 109.518 |