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All results from a given calculation for CH2FOH (fluoromethanol)

using model chemistry: MP4/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/6-311G**
 hartrees
Energy at 0K-214.555550
Energy at 298.15K 
HF Energy-213.966652
Nuclear repulsion energy79.046599
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 MP4/6-311G**
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 3875 3758        
2 A 3153 3057        
3 A 3053 2961        
4 A 1548 1501        
5 A 1490 1445        
6 A 1427 1384        
7 A 1289 1250        
8 A 1160 1125        
9 A 1096 1063        
10 A 1040 1009        
11 A 552 535        
12 A 404 391        

Unscaled Zero Point Vibrational Energy (zpe) 10043.5 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 9739.1 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 MP4/6-311G**
ABC
1.52074 0.34227 0.30231

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.016 0.511 0.048
F2 1.132 -0.310 -0.029
O3 -1.149 -0.216 -0.116
H4 0.068 1.015 1.023
H5 0.063 1.227 -0.776
H6 -1.231 -0.791 0.650

Atom - Atom Distances (Å)
  C1 F2 O3 H4 H5 H6
C11.38731.38271.09851.09251.9005
F21.38732.28451.99812.01542.5053
O31.38272.28452.07151.99600.9613
H41.09851.99812.07151.81122.2552
H51.09252.01541.99601.81122.7888
H61.90052.50530.96132.25522.7888

picture of fluoromethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O3 H6 106.969 F2 C1 O3 111.128
F2 C1 H4 106.413 F2 C1 H5 108.139
O3 C1 H4 112.702 O3 C1 H5 106.908
H4 C1 H5 111.513
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability