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All results from a given calculation for CH2FCl (fluorochloromethane)

using model chemistry: MP2=FULL/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2=FULL/3-21G*
 hartrees
Energy at 0K-595.458301
Energy at 298.15K-595.460930
HF Energy-595.100820
Nuclear repulsion energy99.290174
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 MP2=FULL/3-21G*
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' 3160 2996 21.36      
2 A' 1606 1523 1.25      
3 A' 1449 1374 45.95      
4 A' 1093 1037 90.72      
5 A' 710 673 97.65      
6 A' 360 341 2.11      
7 A" 3233 3065 15.04      
8 A" 1291 1224 1.05      
9 A" 1054 999 0.92      

Unscaled Zero Point Vibrational Energy (zpe) 6977.8 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 6615.0 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 MP2=FULL/3-21G*
ABC
1.34317 0.18208 0.16549

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.822 0.000
F2 1.402 0.753 0.000
Cl3 -0.700 -0.844 0.000
H4 -0.355 1.316 0.900
H5 -0.355 1.316 -0.900

Atom - Atom Distances (Å)
  C1 F2 Cl3 H4 H5
C11.40361.80651.08681.0868
F21.40362.64002.05262.0526
Cl31.80652.64002.36532.3653
H41.08682.05262.36531.8008
H51.08682.05262.36531.8008

picture of fluorochloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 110.019 F2 C1 H4 110.368
F2 C1 H5 110.368 Cl3 C1 H4 107.037
Cl3 C1 H5 107.037 H4 C1 H5 111.896
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability