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All results from a given calculation for CH2FOH (fluoromethanol)

using model chemistry: CCSD(T)/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD(T)/6-31G*
 hartrees
Energy at 0K-214.405147
Energy at 298.15K 
HF Energy-213.896725
Nuclear repulsion energy78.736315
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(T)/6-31G*
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 3730 3589        
2 A 3156 3036        
3 A 3054 2938        
4 A 1581 1521        
5 A 1487 1431        
6 A 1432 1377        
7 A 1286 1237        
8 A 1166 1122        
9 A 1103 1061        
10 A 1054 1014        
11 A 546 525        
12 A 395 380        

Unscaled Zero Point Vibrational Energy (zpe) 9994.4 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 9615.6 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 CCSD(T)/6-31G*
ABC
1.50553 0.34034 0.30017

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.017 0.514 0.050
F2 1.136 -0.311 -0.030
O3 -1.152 -0.214 -0.116
H4 0.068 1.018 1.026
H5 0.059 1.234 -0.773
H6 -1.239 -0.817 0.644

Atom - Atom Distances (Å)
  C1 F2 O3 H4 H5 H6
C11.39221.38721.10011.09381.9244
F21.39222.29122.00562.02472.5197
O31.38722.29122.07641.99820.9742
H41.10012.00562.07641.81172.2856
H51.09382.02471.99821.81172.8103
H61.92442.51970.97422.28562.8103

picture of fluoromethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O3 H6 107.888 F2 C1 O3 111.045
F2 C1 H4 106.578 F2 C1 H5 108.472
O3 C1 H4 112.681 O3 C1 H5 106.702
H4 C1 H5 111.341
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability