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All results from a given calculation for CH2FCl (fluorochloromethane)

using model chemistry: CISD/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 CISD/6-31G
 hartrees
Energy at 0K-598.121530
Energy at 298.15K-598.124135
Nuclear repulsion energy97.606924
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 CISD/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' 3196 2997 14.56      
2 A' 1558 1461 1.19      
3 A' 1415 1327 49.19      
4 A' 1066 1000 121.84      
5 A' 699 655 86.21      
6 A' 356 334 2.68      
7 A" 3290 3085 9.03      
8 A" 1254 1176 2.52      
9 A" 1012 949 0.98      

Unscaled Zero Point Vibrational Energy (zpe) 6922.2 cm-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 6491.7 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 CISD/6-31G
ABC
1.30304 0.17545 0.15952

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.852 0.000
F2 1.412 0.775 0.000
Cl3 -0.709 -0.869 0.000
H4 -0.331 1.342 0.911
H5 -0.331 1.342 -0.911

Atom - Atom Distances (Å)
  C1 F2 Cl3 H4 H5
C11.41391.86161.08581.0858
F21.41392.68312.04642.0464
Cl31.86162.68312.42082.4208
H41.08582.04642.42081.8221
H51.08582.04642.42081.8221

picture of fluorochloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 109.233 F2 C1 H4 109.197
F2 C1 H5 109.197 Cl3 C1 H4 107.507
Cl3 C1 H5 107.507 H4 C1 H5 114.092
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability