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: CCSD=FULL/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-598.575737
Energy at 298.15K-598.578444
HF Energy-597.952380
Nuclear repulsion energy101.817560
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 CCSD=FULL/6-31G(2df,p)
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' 3148 2964 21.42      
2 A' 1554 1463 0.30      
3 A' 1427 1343 47.10      
4 A' 1168 1100 146.66      
5 A' 790 744 80.46      
6 A' 396 373 1.30      
7 A" 3221 3033 10.38      
8 A" 1308 1231 2.86      
9 A" 1043 983 0.75      

Unscaled Zero Point Vibrational Energy (zpe) 7027.8 cm-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 6617.4 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 CCSD=FULL/6-31G(2df,p)
ABC
1.41997 0.19144 0.17437

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.803 0.000
F2 1.345 0.756 0.000
Cl3 -0.671 -0.837 0.000
H4 -0.354 1.301 0.899
H5 -0.354 1.301 -0.899

Atom - Atom Distances (Å)
  C1 F2 Cl3 H4 H5
C11.34611.77201.08691.0869
F21.34612.56901.99821.9982
Cl31.77202.56902.34112.3411
H41.08691.99822.34111.7981
H51.08691.99822.34111.7981

picture of fluorochloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 110.204 F2 C1 H4 109.966
F2 C1 H5 109.966 Cl3 C1 H4 107.514
Cl3 C1 H5 107.514 H4 C1 H5 111.616
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability