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All results from a given calculation for CH2FOH (fluoromethanol)

using model chemistry: CCD/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 CCD/6-311G**
 hartrees
Energy at 0K-214.534236
Energy at 298.15K 
HF Energy-213.967527
Nuclear repulsion energy79.473655
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 CCD/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 3932 3756 39.48      
2 A 3174 3031 43.31      
3 A 3080 2941 68.50      
4 A 1569 1499 4.64      
5 A 1514 1446 57.18      
6 A 1446 1381 15.91      
7 A 1312 1253 7.29      
8 A 1192 1138 165.92      
9 A 1123 1073 120.46      
10 A 1080 1031 77.97      
11 A 565 539 41.98      
12 A 398 380 118.95      

Unscaled Zero Point Vibrational Energy (zpe) 10192.0 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 9734.3 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 CCD/6-311G**
ABC
1.53000 0.34698 0.30602

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.020 0.508 0.048
F2 1.123 -0.311 -0.029
O3 -1.142 -0.212 -0.115
H4 0.071 1.012 1.021
H5 0.070 1.227 -0.771
H6 -1.228 -0.797 0.638

Atom - Atom Distances (Å)
  C1 F2 O3 H4 H5 H6
C11.37581.37731.09661.09091.9007
F21.37582.26891.98922.00582.4921
O31.37732.26892.06421.99320.9578
H41.09661.98922.06421.80482.2604
H51.09092.00581.99321.80482.7879
H61.90072.49210.95782.26042.7879

picture of fluoromethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O3 H6 107.616 F2 C1 O3 111.000
F2 C1 H4 106.592 F2 C1 H5 108.261
O3 C1 H4 112.616 O3 C1 H5 107.147
H4 C1 H5 111.185
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability