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All results from a given calculation for CH2FCl (fluorochloromethane)

using model chemistry: QCISD/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 QCISD/6-31G
 hartrees
Energy at 0K-598.145430
Energy at 298.15K-598.147992
HF Energy-597.866162
Nuclear repulsion energy96.910690
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 QCISD/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' 3129 3015 15.27      
2 A' 1527 1471 1.19      
3 A' 1381 1330 45.96      
4 A' 1032 994 112.24      
5 A' 669 645 78.55      
6 A' 344 331 2.42      
7 A" 3222 3105 10.37      
8 A" 1223 1179 2.30      
9 A" 987 951 0.75      

Unscaled Zero Point Vibrational Energy (zpe) 6756.6 cm-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 6510.6 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 QCISD/6-31G
ABC
1.28552 0.17286 0.15719

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.860 0.000
F2 1.421 0.782 0.000
Cl3 -0.713 -0.876 0.000
H4 -0.334 1.349 0.917
H5 -0.334 1.349 -0.917

Atom - Atom Distances (Å)
  C1 F2 Cl3 H4 H5
C11.42331.87681.09131.0913
F21.42332.70282.05972.0597
Cl31.87682.70282.43602.4360
H41.09132.05972.43601.8335
H51.09132.05972.43601.8335

picture of fluorochloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 109.203 F2 C1 H4 109.276
F2 C1 H5 109.276 Cl3 C1 H4 107.337
Cl3 C1 H5 107.337 H4 C1 H5 114.288
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability