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 | -373.091068 |
Energy at 298.15K | -373.092810 |
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' | 3272 | 3144 | 2.60 | |||
2 | A' | 1836 | 1765 | 35.86 | |||
3 | A' | 1418 | 1363 | 54.49 | |||
4 | A' | 1308 | 1258 | 100.93 | |||
5 | A' | 1174 | 1129 | 83.27 | |||
6 | A' | 913 | 877 | 37.66 | |||
7 | A' | 599 | 576 | 3.21 | |||
8 | A' | 463 | 445 | 3.86 | |||
9 | A' | 223 | 214 | 6.24 | |||
10 | A" | 855 | 821 | 30.13 | |||
11 | A" | 566 | 544 | 3.07 | |||
12 | A" | 306 | 294 | 9.00 |
A | B | C |
---|---|---|
0.33329 | 0.12310 | 0.08990 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.434 | 0.000 |
C2 | -0.707 | -0.689 | 0.000 |
F3 | 1.356 | 0.516 | 0.000 |
F4 | -0.591 | 1.660 | 0.000 |
F5 | -0.095 | -1.930 | 0.000 |
H6 | -1.787 | -0.679 | 0.000 |
C1 | C2 | F3 | F4 | F5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3273 | 1.3586 | 1.3611 | 2.3664 | 2.1051 | C2 | 1.3273 | 2.3893 | 2.3524 | 1.3834 | 1.0802 | F3 | 1.3586 | 2.3893 | 2.2585 | 2.8447 | 3.3625 | F4 | 1.3611 | 2.3524 | 2.2585 | 3.6246 | 2.6268 | F5 | 2.3664 | 1.3834 | 2.8447 | 3.6246 | 2.1043 | H6 | 2.1051 | 1.0802 | 3.3625 | 2.6268 | 2.1043 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F5 | 121.599 | C1 | C2 | H6 | 121.604 | |
C2 | C1 | F3 | 125.634 | C2 | C1 | F4 | 122.085 | |
F3 | C1 | F4 | 112.281 | F5 | C2 | H6 | 116.797 |