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 | -369.617686 |
Energy at 298.15K | -369.619126 |
Nuclear repulsion energy |
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' | 3496 | 3108 | 12.36 | |||
2 | A' | 1841 | 1636 | 9.55 | |||
3 | A' | 1548 | 1376 | 44.68 | |||
4 | A' | 1406 | 1250 | 60.73 | |||
5 | A' | 1263 | 1123 | 15.63 | |||
6 | A' | 957 | 851 | 13.10 | |||
7 | A' | 613 | 545 | 2.45 | |||
8 | A' | 450 | 400 | 2.28 | |||
9 | A' | 210 | 187 | 1.62 | |||
10 | A" | 806 | 716 | 9.07 | |||
11 | A" | 519 | 461 | 4.06 | |||
12 | A" | 301 | 268 | 1.55 |
A | B | C |
---|---|---|
0.32824 | 0.11932 | 0.08751 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.450 | 0.000 |
C2 | -0.701 | -0.726 | 0.000 |
F3 | 1.365 | 0.543 | 0.000 |
F4 | -0.608 | 1.676 | 0.000 |
F5 | -0.089 | -1.957 | 0.000 |
H6 | -1.805 | -0.708 | 0.000 |
C1 | C2 | F3 | F4 | F5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3690 | 1.3682 | 1.3688 | 2.4080 | 2.1446 | C2 | 1.3690 | 2.4250 | 2.4039 | 1.3747 | 1.1039 | F3 | 1.3682 | 2.4250 | 2.2751 | 2.8919 | 3.4082 | F4 | 1.3688 | 2.4039 | 2.2751 | 3.6696 | 2.6681 | F5 | 2.4080 | 1.3747 | 2.8919 | 3.6696 | 2.1223 | H6 | 2.1446 | 1.1039 | 3.4082 | 2.6681 | 2.1223 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F5 | 122.722 | C1 | C2 | H6 | 119.898 | |
C2 | C1 | F3 | 124.737 | C2 | C1 | F4 | 122.817 | |
F3 | C1 | F4 | 112.446 | F5 | C2 | H6 | 117.380 |