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All results from a given calculation for CH2FOH (fluoromethanol)

using model chemistry: QCISD/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-214.552256
Energy at 298.15K 
HF Energy-213.920325
Nuclear repulsion energy79.577445
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/6-31G(2df,p)
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 3895 3691 39.74      
2 A 3163 2996 40.74      
3 A 3075 2914 57.79      
4 A 1571 1488 1.85      
5 A 1501 1422 44.13      
6 A 1440 1365 21.84      
7 A 1309 1240 7.50      
8 A 1179 1117 146.73      
9 A 1120 1061 124.68      
10 A 1075 1018 56.96      
11 A 553 524 30.04      
12 A 383 363 111.96      

Unscaled Zero Point Vibrational Energy (zpe) 10132.0 cm-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 9599.1 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/6-31G(2df,p)
ABC
1.53688 0.34759 0.30695

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G(2df,p)

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.025 0.505 0.047
F2 1.121 -0.311 -0.027
O3 -1.140 -0.213 -0.117
H4 0.070 1.018 1.015
H5 0.072 1.224 -0.773
H6 -1.256 -0.770 0.655

Atom - Atom Distances (Å)
  C1 F2 O3 H4 H5 H6
C11.36881.37831.09591.09101.9067
F21.36882.26481.98882.00332.5145
O31.37832.26482.06371.99050.9592
H41.09591.98882.06371.79952.2539
H51.09102.00331.99051.79952.7883
H61.90672.51450.95922.25392.7883

picture of fluoromethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O3 H6 107.965 F2 C1 O3 111.056
F2 C1 H4 107.074 F2 C1 H5 108.538
O3 C1 H4 112.544 O3 C1 H5 106.854
H4 C1 H5 110.743
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability