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/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-598.687485
Energy at 298.15K-598.690181
HF Energy-598.036242
Nuclear repulsion energy101.462210
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/aug-cc-pVTZ
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' 3127 2988 18.42      
2 A' 1536 1468 0.10      
3 A' 1404 1342 34.29      
4 A' 1119 1070 165.20      
5 A' 783 749 83.31      
6 A' 392 375 1.52      
7 A" 3201 3060 4.51      
8 A" 1279 1223 2.60      
9 A" 1031 986 0.63      

Unscaled Zero Point Vibrational Energy (zpe) 6936.5 cm-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 6629.9 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/aug-cc-pVTZ
ABC
1.40449 0.19035 0.17329

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.805 0.000
F2 1.354 0.754 0.000
Cl3 -0.676 -0.836 0.000
H4 -0.345 1.302 0.902
H5 -0.345 1.302 -0.902

Atom - Atom Distances (Å)
  C1 F2 Cl3 H4 H5
C11.35481.77531.08581.0858
F21.35482.57861.99981.9998
Cl31.77532.57862.34452.3445
H41.08581.99982.34451.8030
H51.08581.99982.34451.8030

picture of fluorochloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 110.217 F2 C1 H4 109.560
F2 C1 H5 109.560 Cl3 C1 H4 107.605
Cl3 C1 H5 107.605 H4 C1 H5 112.253
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability