return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CH2FOH (fluoromethanol)

using model chemistry: QCISD(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 QCISD(T)/6-31G*
 hartrees
Energy at 0K-214.405742
Energy at 298.15K 
HF Energy-213.896665
Nuclear repulsion energy78.712144
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)/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 3729 3577        
2 A 3154 3026        
3 A 3051 2927        
4 A 1580 1516        
5 A 1486 1426        
6 A 1431 1372        
7 A 1285 1232        
8 A 1164 1117        
9 A 1102 1057        
10 A 1052 1009        
11 A 545 523        
12 A 395 379        

Unscaled Zero Point Vibrational Energy (zpe) 9987.0 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 9580.6 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)/6-31G*
ABC
1.50497 0.34007 0.29996

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(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 -0.215 -0.116
H4 0.068 1.018 1.026
H5 0.058 1.234 -0.773
H6 -1.240 -0.817 0.645

Atom - Atom Distances (Å)
  C1 F2 O3 H4 H5 H6
C11.39281.38761.10021.09401.9246
F21.39282.29202.00612.02532.5208
O31.38762.29202.07681.99850.9742
H41.10022.00612.07681.81222.2853
H51.09402.02531.99851.81222.8105
H61.92462.52080.97422.28532.8105

picture of fluoromethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O3 H6 107.872 F2 C1 O3 111.050
F2 C1 H4 106.567 F2 C1 H5 108.469
O3 C1 H4 112.678 O3 C1 H5 106.693
H4 C1 H5 111.362
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability