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All results from a given calculation for CH2FOH (fluoromethanol)

using model chemistry: QCISD/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-214.447489
Energy at 298.15K 
HF Energy-213.919309
Nuclear repulsion energy78.711905
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/6-31+G**
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 3888 3675 45.36      
2 A 3238 3062 29.42      
3 A 3137 2966 53.49      
4 A 1583 1496 3.93      
5 A 1476 1395 48.60      
6 A 1415 1338 13.65      
7 A 1283 1213 6.55      
8 A 1166 1103 155.04      
9 A 1086 1027 103.99      
10 A 1017 962 153.48      
11 A 543 513 45.34      
12 A 396 374 133.97      

Unscaled Zero Point Vibrational Energy (zpe) 10113.9 cm-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 9561.6 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/6-31+G**
ABC
1.50268 0.33980 0.29956

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31+G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.011 0.519 0.049
F2 1.139 -0.312 -0.028
O3 -1.149 -0.218 -0.117
H4 0.069 1.008 1.022
H5 0.068 1.226 -0.773
H6 -1.264 -0.799 0.644

Atom - Atom Distances (Å)
  C1 F2 O3 H4 H5 H6
C11.40351.38381.09071.08571.9279
F21.40352.29131.99712.01742.5420
O31.38382.29132.06931.99900.9647
H41.09071.99712.06931.80862.2766
H51.08572.01741.99901.80862.8080
H61.92792.54200.96472.27662.8080

picture of fluoromethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O3 H6 109.049 F2 C1 O3 110.581
F2 C1 H4 105.712 F2 C1 H5 107.595
O3 C1 H4 112.963 O3 C1 H5 107.482
H4 C1 H5 112.405
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability