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All results from a given calculation for CH2FCl (fluorochloromethane)

using model chemistry: MP2/CEP-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 MP2/CEP-31G
 hartrees
Energy at 0K-45.341543
Energy at 298.15K-45.344106
HF Energy-45.125308
Nuclear repulsion energy38.414986
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 MP2/CEP-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' 3148 3042 40.64      
2 A' 1492 1441 4.05      
3 A' 1380 1334 45.79      
4 A' 956 924 146.44      
5 A' 709 685 74.45      
6 A' 345 333 3.36      
7 A" 3273 3163 24.42      
8 A" 1202 1161 3.47      
9 A" 990 956 0.62      

Unscaled Zero Point Vibrational Energy (zpe) 6747.3 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 6519.9 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 MP2/CEP-31G
ABC
1.26926 0.17129 0.15576

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.851 0.000
F2 1.450 0.761 0.000
Cl3 -0.733 -0.863 0.000
H4 -0.299 1.361 0.928
H5 -0.299 1.361 -0.928

Atom - Atom Distances (Å)
  C1 F2 Cl3 H4 H5
C11.45311.86391.10051.1005
F21.45312.72052.06962.0696
Cl31.86392.72052.44812.4481
H41.10052.06962.44811.8564
H51.10052.06962.44811.8564

picture of fluorochloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 109.583 F2 C1 H4 107.479
F2 C1 H5 107.479 Cl3 C1 H4 108.598
Cl3 C1 H5 108.598 H4 C1 H5 115.018
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability