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All results from a given calculation for CH2FCl (fluorochloromethane)

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-598.149953
Energy at 298.15K-598.152496
HF Energy-597.892462
Nuclear repulsion energy96.485940
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/SDD
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 3039 31.96      
2 A' 1496 1444 2.19      
3 A' 1378 1330 40.94      
4 A' 961 928 140.43      
5 A' 685 661 70.43      
6 A' 338 326 2.80      
7 A" 3265 3151 15.72      
8 A" 1201 1160 2.60      
9 A" 987 953 0.57      

Unscaled Zero Point Vibrational Energy (zpe) 6729.6 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 6496.1 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/SDD
ABC
1.27512 0.17137 0.15585

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.852 0.000
F2 1.446 0.766 0.000
Cl3 -0.730 -0.866 0.000
H4 -0.306 1.356 0.922
H5 -0.306 1.356 -0.922

Atom - Atom Distances (Å)
  C1 F2 Cl3 H4 H5
C11.44881.86661.09371.0937
F21.44882.71952.06572.0657
Cl31.86662.71952.44192.4419
H41.09372.06572.44191.8432
H51.09372.06572.44191.8432

picture of fluorochloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 109.581 F2 C1 H4 107.865
F2 C1 H5 107.865 Cl3 C1 H4 108.308
Cl3 C1 H5 108.308 H4 C1 H5 114.843
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability