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All results from a given calculation for CH2FOH (fluoromethanol)

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-214.521622
Energy at 298.15K 
HF Energy-213.967146
Nuclear repulsion energy79.264373
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 MP2/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 3903 3709 47.05 58.47 0.29 0.45
2 A 3199 3040 41.83 61.05 0.51 0.67
3 A 3094 2940 69.20 97.61 0.13 0.23
4 A 1564 1486 4.47 6.96 0.75 0.86
5 A 1504 1429 46.93 5.25 0.75 0.86
6 A 1430 1359 13.68 5.89 0.74 0.85
7 A 1302 1238 7.03 6.38 0.72 0.84
8 A 1175 1116 153.10 3.41 0.28 0.44
9 A 1107 1052 113.27 1.79 0.42 0.59
10 A 1055 1003 110.82 3.15 0.50 0.67
11 A 559 531 43.60 1.88 0.61 0.76
12 A 406 386 115.94 4.18 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10149.3 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 9643.9 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2/6-311G**
ABC
1.53052 0.34408 0.30395

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.016 0.509 0.048
F2 1.129 -0.309 -0.029
O3 -1.145 -0.215 -0.116
H4 0.069 1.010 1.021
H5 0.064 1.224 -0.772
H6 -1.231 -0.791 0.647

Atom - Atom Distances (Å)
  C1 F2 O3 H4 H5 H6
C11.38351.37831.09491.08891.8985
F21.38352.27841.99112.00902.5020
O31.37832.27842.06501.99020.9602
H41.09491.99112.06501.80542.2521
H51.08892.00901.99021.80542.7838
H61.89852.50200.96022.25212.7838

picture of fluoromethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O3 H6 107.198 F2 C1 O3 111.172
F2 C1 H4 106.323 F2 C1 H5 108.100
O3 C1 H4 112.723 O3 C1 H5 106.959
H4 C1 H5 111.524
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability