All results from a given calculation for CH3CHFCH3 (2-Fluoropropane)
using model chemistry: MP3=FULL/aug-cc-pVTZ
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
CS |
1A' |
Energy calculated at MP3=FULL/aug-cc-pVTZ
| hartrees |
Energy at 0K | -218.108161 |
Energy at 298.15K | |
HF Energy | -217.207166 |
Nuclear repulsion energy | 133.515995 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP3=FULL/aug-cc-pVTZ
Geometric Data calculated at MP3=FULL/aug-cc-pVTZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.278 |
0.244 |
0.000 |
F2 |
-0.866 |
1.034 |
0.000 |
H3 |
1.122 |
0.933 |
0.000 |
C4 |
0.278 |
-0.581 |
1.261 |
C5 |
0.278 |
-0.581 |
-1.261 |
H6 |
1.185 |
-1.179 |
1.316 |
H7 |
1.185 |
-1.179 |
-1.316 |
H8 |
0.230 |
0.062 |
2.134 |
H9 |
0.230 |
0.062 |
-2.134 |
H10 |
-0.581 |
-1.248 |
1.268 |
H11 |
-0.581 |
-1.248 |
-1.268 |
Atom - Atom Distances (Å)
|
C1 |
F2 |
H3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
C1 | | 1.3896 | 1.0888 | 1.5068 | 1.5068 | 2.1400 | 2.1400 | 2.1425 | 2.1425 | 2.1385 | 2.1385 |
F2 | 1.3896 | | 1.9901 | 2.3461 | 2.3461 | 3.2909 | 3.2909 | 2.5881 | 2.5881 | 2.6260 | 2.6260 | H3 | 1.0888 | 1.9901 | | 2.1430 | 2.1430 | 2.4888 | 2.4888 | 2.4716 | 2.4716 | 3.0435 | 3.0435 | C4 | 1.5068 | 2.3461 | 2.1430 | | 2.5211 | 1.0872 | 2.7961 | 1.0860 | 3.4555 | 1.0875 | 2.7524 | C5 | 1.5068 | 2.3461 | 2.1430 | 2.5211 | | 2.7961 | 1.0872 | 3.4555 | 1.0860 | 2.7524 | 1.0875 | H6 | 2.1400 | 3.2909 | 2.4888 | 1.0872 | 2.7961 | | 2.6321 | 1.7668 | 3.7890 | 1.7673 | 3.1302 | H7 | 2.1400 | 3.2909 | 2.4888 | 2.7961 | 1.0872 | 2.6321 | | 3.7890 | 1.7668 | 3.1302 | 1.7673 | H8 | 2.1425 | 2.5881 | 2.4716 | 1.0860 | 3.4555 | 1.7668 | 3.7890 | | 4.2684 | 1.7677 | 3.7347 | H9 | 2.1425 | 2.5881 | 2.4716 | 3.4555 | 1.0860 | 3.7890 | 1.7668 | 4.2684 | | 3.7347 | 1.7677 | H10 | 2.1385 | 2.6260 | 3.0435 | 1.0875 | 2.7524 | 1.7673 | 3.1302 | 1.7677 | 3.7347 | | 2.5357 | H11 | 2.1385 | 2.6260 | 3.0435 | 2.7524 | 1.0875 | 3.1302 | 1.7673 | 3.7347 | 1.7677 | 2.5357 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C4 |
H8 |
110.391 |
|
C1 |
C4 |
H10 |
109.983 |
C1 |
C5 |
H7 |
110.114 |
|
C1 |
C5 |
H9 |
110.391 |
C1 |
C5 |
H11 |
109.983 |
|
F2 |
C1 |
H3 |
106.193 |
F2 |
C1 |
C4 |
108.128 |
|
F2 |
C1 |
C5 |
108.128 |
H3 |
C1 |
C4 |
110.261 |
|
H3 |
C1 |
C5 |
110.261 |
C4 |
C1 |
C5 |
113.557 |
|
H7 |
C5 |
H9 |
108.769 |
H7 |
C5 |
H11 |
108.714 |
|
H8 |
C4 |
H10 |
108.830 |
H9 |
C5 |
H11 |
108.830 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability