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All results from a given calculation for CH2FOH (fluoromethanol)

using model chemistry: CCSD(T)=FULL/daug-cc-pVDZ

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)=FULL/daug-cc-pVDZ
 hartrees
Energy at 0K-214.540189
Energy at 298.15K 
HF Energy-213.939410
Nuclear repulsion energy78.328797
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)=FULL/daug-cc-pVDZ
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 3795 3795        
2 A 3151 3151        
3 A 3059 3059        
4 A 1514 1514        
5 A 1433 1433        
6 A 1395 1395        
7 A 1254 1254        
8 A 1129 1129        
9 A 1063 1063        
10 A 992 992        
11 A 529 529        
12 A 383 383        

Unscaled Zero Point Vibrational Energy (zpe) 9848.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9848.6 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)=FULL/daug-cc-pVDZ
ABC
1.49095 0.33614 0.29698

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/daug-cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.012 0.518 0.048
F2 1.145 -0.313 -0.026
O3 -1.154 -0.221 -0.120
H4 0.067 1.020 1.029
H5 0.070 1.232 -0.787
H6 -1.280 -0.772 0.666

Atom - Atom Distances (Å)
  C1 F2 O3 H4 H5 H6
C11.40671.39081.10371.09921.9281
F21.40672.30202.01292.02962.5631
O31.39082.30202.08572.01320.9677
H41.10372.01292.08571.82822.2710
H51.09922.02962.01321.82822.8191
H61.92812.56310.96772.27102.8191

picture of fluoromethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O3 H6 108.337 F2 C1 O3 110.748
F2 C1 H4 105.981 F2 C1 H5 107.547
O3 C1 H4 112.967 O3 C1 H5 107.327
H4 C1 H5 112.177
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability