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=FULL/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 MP2=FULL/6-311G**
 hartrees
Energy at 0K-598.579314
Energy at 298.15K-598.582027
HF Energy-598.002558
Nuclear repulsion energy101.506863
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/6-311G**
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' 3154 2992 30.21      
2 A' 1525 1447 0.49      
3 A' 1440 1366 58.90      
4 A' 1123 1065 166.77      
5 A' 802 761 88.85      
6 A' 400 379 1.62      
7 A" 3235 3069 14.74      
8 A" 1298 1232 4.56      
9 A" 1044 990 0.47      

Unscaled Zero Point Vibrational Energy (zpe) 7010.7 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 6650.3 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=FULL/6-311G**
ABC
1.41336 0.19020 0.17330

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.800 0.000
F2 1.360 0.747 0.000
Cl3 -0.680 -0.831 0.000
H4 -0.337 1.304 0.903
H5 -0.337 1.304 -0.903

Atom - Atom Distances (Å)
  C1 F2 Cl3 H4 H5
C11.36051.76701.08771.0877
F21.36052.57932.00082.0008
Cl31.76702.57932.34402.3440
H41.08772.00082.34401.8050
H51.08772.00082.34401.8050

picture of fluorochloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 110.441 F2 C1 H4 109.110
F2 C1 H5 109.110 Cl3 C1 H4 108.012
Cl3 C1 H5 108.012 H4 C1 H5 112.148
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability