return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CH2FCl (fluorochloromethane)

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-598.430237
Energy at 298.15K-598.432927
HF Energy-597.967186
Nuclear repulsion energy100.907630
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/cc-pVDZ
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' 3140 2990 29.94      
2 A' 1516 1444 0.90      
3 A' 1395 1328 50.07      
4 A' 1125 1071 167.75      
5 A' 784 747 86.83      
6 A' 391 373 1.55      
7 A" 3227 3074 16.25      
8 A" 1270 1210 3.67      
9 A" 1022 974 1.09      

Unscaled Zero Point Vibrational Energy (zpe) 6934.7 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 6605.3 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/cc-pVDZ
ABC
1.39823 0.18791 0.17127

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.805 0.000
F2 1.362 0.759 0.000
Cl3 -0.680 -0.840 0.000
H4 -0.351 1.310 0.910
H5 -0.351 1.310 -0.910

Atom - Atom Distances (Å)
  C1 F2 Cl3 H4 H5
C11.36321.78061.09871.0987
F21.36322.59402.01732.0173
Cl31.78062.59402.35832.3583
H41.09872.01732.35831.8210
H51.09872.01732.35831.8210

picture of fluorochloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 110.496 F2 C1 H4 109.581
F2 C1 H5 109.581 Cl3 C1 H4 107.611
Cl3 C1 H5 107.611 H4 C1 H5 111.930
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability