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 | -575.306855 |
Energy at 298.15K | |
HF Energy | -575.038267 |
Nuclear repulsion energy | 350.826135 |
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' | 3208 | 3208 | 8.65 | |||
2 | A' | 1448 | 1448 | 2.38 | |||
3 | A' | 1324 | 1324 | 105.24 | |||
4 | A' | 1184 | 1184 | 189.77 | |||
5 | A' | 1090 | 1090 | 87.25 | |||
6 | A' | 851 | 851 | 65.27 | |||
7 | A' | 675 | 675 | 32.18 | |||
8 | A' | 533 | 533 | 23.08 | |||
9 | A' | 478 | 478 | 13.76 | |||
10 | A' | 345 | 345 | 0.07 | |||
11 | A' | 239 | 239 | 5.83 | |||
12 | A" | 1401 | 1401 | 6.28 | |||
13 | A" | 1204 | 1204 | 280.78 | |||
14 | A" | 1119 | 1119 | 79.50 | |||
15 | A" | 553 | 553 | 1.46 | |||
16 | A" | 388 | 388 | 2.69 | |||
17 | A" | 204 | 204 | 4.18 | |||
18 | A" | 72 | 72 | 1.23 |
A | B | C |
---|---|---|
0.11420 | 0.07823 | 0.06421 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.119 | -0.592 | 0.000 |
C2 | -0.621 | 0.736 | 0.000 |
F3 | 1.487 | -0.427 | 0.000 |
F4 | -0.241 | -1.323 | 1.123 |
F5 | -0.241 | -1.323 | -1.123 |
F6 | -0.241 | 1.455 | -1.140 |
F7 | -0.241 | 1.455 | 1.140 |
H8 | -1.699 | 0.600 | 0.000 |
C1 | C2 | F3 | F4 | F5 | F6 | F7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5196 | 1.3789 | 1.3870 | 1.3870 | 2.3704 | 2.3704 | 2.1734 | C2 | 1.5196 | 2.4073 | 2.3751 | 2.3751 | 1.4007 | 1.4007 | 1.0868 | F3 | 1.3789 | 2.4073 | 2.2475 | 2.2475 | 2.7976 | 2.7976 | 3.3477 | F4 | 1.3870 | 2.3751 | 2.2475 | 2.2459 | 3.5827 | 2.7773 | 2.6612 | F5 | 1.3870 | 2.3751 | 2.2475 | 2.2459 | 2.7773 | 3.5827 | 2.6612 | F6 | 2.3704 | 1.4007 | 2.7976 | 3.5827 | 2.7773 | 2.2806 | 2.0391 | F7 | 2.3704 | 1.4007 | 2.7976 | 2.7773 | 3.5827 | 2.2806 | 2.0391 | H8 | 2.1734 | 1.0868 | 3.3477 | 2.6612 | 2.6612 | 2.0391 | 2.0391 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F6 | 108.457 | C1 | C2 | F7 | 108.457 | |
C1 | C2 | H8 | 111.927 | C2 | C1 | F3 | 112.219 | |
C2 | C1 | F4 | 109.512 | C2 | C1 | F5 | 109.512 | |
F3 | C1 | F4 | 108.693 | F3 | C1 | F5 | 108.693 | |
F4 | C1 | F5 | 108.119 | F6 | C2 | F7 | 108.998 | |
F6 | C2 | H8 | 109.474 | F7 | C2 | H8 | 109.474 |