All results from a given calculation for CH2FCH2OH (2-fluoroethanol)
using model chemistry: CCSD/6-311+G(3df,2p)
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
C1 |
1A |
Energy calculated at CCSD/6-311+G(3df,2p)
| hartrees |
Energy at 0K | -253.891233 |
Energy at 298.15K | |
HF Energy | -253.029707 |
Nuclear repulsion energy | 131.233622 |
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 CCSD/6-311+G(3df,2p)
Geometric Data calculated at CCSD/6-311+G(3df,2p)
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.680 |
0.574 |
0.285 |
C2 |
-0.719 |
0.553 |
-0.282 |
O3 |
1.453 |
-0.505 |
-0.191 |
F4 |
-1.356 |
-0.600 |
0.157 |
H5 |
1.181 |
1.489 |
-0.034 |
H6 |
0.628 |
0.574 |
1.378 |
H7 |
-1.300 |
1.410 |
0.062 |
H8 |
-0.700 |
0.522 |
-1.371 |
H9 |
1.010 |
-1.317 |
0.059 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 | | 1.5092 | 1.4101 | 2.3535 | 1.0908 | 1.0952 | 2.1605 | 2.1560 | 1.9324 |
C2 | 1.5092 | | 2.4178 | 1.3885 | 2.1324 | 2.1384 | 1.0912 | 1.0902 | 2.5691 | O3 | 1.4101 | 2.4178 | | 2.8324 | 2.0186 | 2.0753 | 3.3633 | 2.6616 | 0.9583 | F4 | 2.3535 | 1.3885 | 2.8324 | | 3.2919 | 2.6090 | 2.0132 | 2.0066 | 2.4740 | H5 | 1.0908 | 2.1324 | 2.0186 | 3.2919 | | 1.7714 | 2.4839 | 2.5023 | 2.8125 | H6 | 1.0952 | 2.1384 | 2.0753 | 2.6090 | 1.7714 | | 2.4803 | 3.0544 | 2.3364 | H7 | 2.1605 | 1.0912 | 3.3633 | 2.0132 | 2.4839 | 2.4803 | | 1.7899 | 3.5736 | H8 | 2.1560 | 1.0902 | 2.6616 | 2.0066 | 2.5023 | 3.0544 | 1.7899 | | 2.8898 | H9 | 1.9324 | 2.5691 | 0.9583 | 2.4740 | 2.8125 | 2.3364 | 3.5736 | 2.8898 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F4 |
108.550 |
|
C1 |
C2 |
H7 |
111.359 |
C1 |
C2 |
H8 |
111.057 |
|
C1 |
O3 |
H9 |
107.827 |
C2 |
C1 |
O3 |
111.787 |
|
C2 |
C1 |
H5 |
109.144 |
C2 |
C1 |
H6 |
109.360 |
|
O3 |
C1 |
H5 |
106.942 |
O3 |
C1 |
H6 |
111.241 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability