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All results from a given calculation for CH2FOH (fluoromethanol)

using model chemistry: QCISD(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 QCISD(T)=FULL/daug-cc-pVDZ
 hartrees
Energy at 0K-214.541039
Energy at 298.15K 
HF Energy-213.939323
Nuclear repulsion energy78.288766
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)=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 3791 3791        
2 A 3153 3153        
3 A 3061 3061        
4 A 1513 1513        
5 A 1432 1432        
6 A 1393 1393        
7 A 1252 1252        
8 A 1129 1129        
9 A 1061 1061        
10 A 986 986        
11 A 527 527        
12 A 383 383        

Unscaled Zero Point Vibrational Energy (zpe) 9840.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9840.5 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)=FULL/daug-cc-pVDZ
ABC
1.49011 0.33570 0.29659

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.011 0.519 0.048
F2 1.146 -0.313 -0.026
O3 -1.154 -0.222 -0.120
H4 0.066 1.020 1.029
H5 0.069 1.232 -0.787
H6 -1.280 -0.773 0.666

Atom - Atom Distances (Å)
  C1 F2 O3 H4 H5 H6
C11.40851.39071.10351.09901.9284
F21.40852.30362.01382.03042.5644
O31.39072.30362.08582.01340.9679
H41.10352.01382.08581.82802.2718
H51.09902.03042.01341.82802.8196
H61.92842.56440.96792.27182.8196

picture of fluoromethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O3 H6 108.360 F2 C1 O3 110.758
F2 C1 H4 105.946 F2 C1 H5 107.493
O3 C1 H4 112.993 O3 C1 H5 107.359
H4 C1 H5 112.193
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability