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All results from a given calculation for CH2FCl (fluorochloromethane)

using model chemistry: MP2=FULL/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 MP2=FULL/6-31G
 hartrees
Energy at 0K-598.131043
Energy at 298.15K-598.133624
HF Energy-597.866533
Nuclear repulsion energy97.114651
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/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' 3179 3020 16.53      
2 A' 1550 1472 1.82      
3 A' 1405 1335 46.58      
4 A' 1028 977 116.56      
5 A' 687 653 85.40      
6 A' 348 331 2.44      
7 A" 3283 3119 9.19      
8 A" 1238 1176 2.18      
9 A" 1004 954 0.73      

Unscaled Zero Point Vibrational Energy (zpe) 6860.5 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 6518.2 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/6-31G
ABC
1.29382 0.17345 0.15776

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.855 0.000
F2 1.423 0.778 0.000
Cl3 -0.714 -0.872 0.000
H4 -0.330 1.343 0.914
H5 -0.330 1.343 -0.914

Atom - Atom Distances (Å)
  C1 F2 Cl3 H4 H5
C11.42491.86811.08741.0874
F21.42492.69982.05602.0560
Cl31.86812.69982.42612.4261
H41.08742.05602.42611.8275
H51.08742.05602.42611.8275

picture of fluorochloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 109.405 F2 C1 H4 109.107
F2 C1 H5 109.107 Cl3 C1 H4 107.382
Cl3 C1 H5 107.382 H4 C1 H5 114.354
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability