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All results from a given calculation for CH2FOH (fluoromethanol)

using model chemistry: QCISD(T)/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD(T)/Def2TZVPP
 hartrees
Energy at 0K-214.705369
Energy at 298.15K 
HF Energy-214.004426
Nuclear repulsion energy79.197928
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 QCISD(T)/Def2TZVPP
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 3845 3845        
2 A 3151 3151        
3 A 3062 3062        
4 A 1547 1547        
5 A 1468 1468        
6 A 1418 1418        
7 A 1286 1286        
8 A 1151 1151        
9 A 1084 1084        
10 A 1038 1038        
11 A 546 546        
12 A 385 385        

Unscaled Zero Point Vibrational Energy (zpe) 9990.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9990.6 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 QCISD(T)/Def2TZVPP
ABC
1.52531 0.34365 0.30367

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/Def2TZVPP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.019 0.511 0.047
F2 1.130 -0.311 -0.026
O3 -1.143 -0.217 -0.119
H4 0.067 1.011 1.016
H5 0.074 1.221 -0.775
H6 -1.276 -0.757 0.665

Atom - Atom Distances (Å)
  C1 F2 O3 H4 H5 H6
C11.38421.38091.09191.08711.9143
F21.38422.27651.99102.00592.5416
O31.38092.27652.06421.99480.9610
H41.09191.99102.06421.80312.2474
H51.08712.00591.99481.80312.7938
H61.91432.54160.96102.24742.7938

picture of fluoromethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O3 H6 108.313 F2 C1 O3 110.828
F2 C1 H4 106.447 F2 C1 H5 107.913
O3 C1 H4 112.658 O3 C1 H5 107.250
H4 C1 H5 111.685
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability