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: CCD/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 CCD/6-31G**
 hartrees
Energy at 0K-598.404099
Energy at 298.15K-598.406807
HF Energy-597.939347
Nuclear repulsion energy101.307449
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 CCD/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 2980 30.00      
2 A' 1571 1473 1.81      
3 A' 1452 1362 60.95      
4 A' 1149 1077 146.87      
5 A' 807 756 76.15      
6 A' 394 370 2.14      
7 A" 3258 3055 18.60      
8 A" 1297 1216 2.79      
9 A" 1056 990 1.51      

Unscaled Zero Point Vibrational Energy (zpe) 7081.1 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 6639.3 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 CCD/6-31G**
ABC
1.39763 0.18991 0.17277

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.803 0.000
F2 1.366 0.740 0.000
Cl3 -0.684 -0.830 0.000
H4 -0.334 1.312 0.899
H5 -0.334 1.312 -0.899

Atom - Atom Distances (Å)
  C1 F2 Cl3 H4 H5
C11.36731.76981.08571.0857
F21.36732.58182.00632.0063
Cl31.76982.58182.34872.3487
H41.08572.00632.34871.7975
H51.08572.00632.34871.7975

picture of fluorochloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 110.110 F2 C1 H4 109.212
F2 C1 H5 109.212 Cl3 C1 H4 108.276
Cl3 C1 H5 108.276 H4 C1 H5 111.741
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability