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All results from a given calculation for CH2FCl (fluorochloromethane)

using model chemistry: CISD/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 CISD/6-311G*
 hartrees
Energy at 0K-598.449913
Energy at 298.15K-598.452643
Nuclear repulsion energy101.759654
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 CISD/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' 3203 2963 30.54      
2 A' 1576 1458 0.34      
3 A' 1475 1365 62.11      
4 A' 1164 1077 182.49      
5 A' 809 748 95.32      
6 A' 407 376 1.82      
7 A" 3281 3036 16.08      
8 A" 1334 1234 5.09      
9 A" 1069 989 0.51      

Unscaled Zero Point Vibrational Energy (zpe) 7158.4 cm-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 6623.7 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 CISD/6-311G*
ABC
1.42176 0.19106 0.17409

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.802 0.000
F2 1.350 0.750 0.000
Cl3 -0.676 -0.834 0.000
H4 -0.334 1.305 0.899
H5 -0.334 1.305 -0.899

Atom - Atom Distances (Å)
  C1 F2 Cl3 H4 H5
C11.35131.76921.08331.0833
F21.35132.57161.98851.9885
Cl31.76922.57162.34452.3445
H41.08331.98852.34451.7986
H51.08331.98852.34451.7986

picture of fluorochloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 110.273 F2 C1 H4 109.032
F2 C1 H5 109.032 Cl3 C1 H4 108.135
Cl3 C1 H5 108.135 H4 C1 H5 112.225
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability