Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -375.332961 |
Energy at 298.15K | -375.334730 |
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' | 3334 | 3129 | 5.84 | |||
2 | A' | 1903 | 1787 | 58.83 | |||
3 | A' | 1440 | 1351 | 127.09 | |||
4 | A' | 1333 | 1251 | 167.94 | |||
5 | A' | 1215 | 1141 | 114.52 | |||
6 | A' | 964 | 905 | 61.07 | |||
7 | A' | 628 | 589 | 3.72 | |||
8 | A' | 487 | 457 | 2.77 | |||
9 | A' | 229 | 215 | 5.00 | |||
10 | A" | 779 | 731 | 28.36 | |||
11 | A" | 554 | 520 | 2.80 | |||
12 | A" | 313 | 293 | 6.28 |
A | B | C |
---|---|---|
0.35083 | 0.12843 | 0.09401 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.432 | 0.000 |
C2 | -0.714 | -0.684 | 0.000 |
F3 | 1.320 | 0.489 | 0.000 |
F4 | -0.554 | 1.637 | 0.000 |
F5 | -0.091 | -1.879 | 0.000 |
H6 | -1.793 | -0.707 | 0.000 |
C1 | C2 | F3 | F4 | F5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3252 | 1.3216 | 1.3264 | 2.3132 | 2.1244 | C2 | 1.3252 | 2.3485 | 2.3268 | 1.3478 | 1.0795 | F3 | 1.3216 | 2.3485 | 2.1982 | 2.7570 | 3.3355 | F4 | 1.3264 | 2.3268 | 2.1982 | 3.5468 | 2.6512 | F5 | 2.3132 | 1.3478 | 2.7570 | 3.5468 | 2.0672 | H6 | 2.1244 | 1.0795 | 3.3355 | 2.6512 | 2.0672 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F5 | 119.856 | C1 | C2 | H6 | 123.801 | |
C2 | C1 | F3 | 125.079 | C2 | C1 | F4 | 122.692 | |
F3 | C1 | F4 | 112.229 | F5 | C2 | H6 | 116.344 |