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All results from a given calculation for CH2FCl (fluorochloromethane)

using model chemistry: MP2=FULL/cc-pVDZ

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=FULL/cc-pVDZ
 hartrees
Energy at 0K-598.440957
Energy at 298.15K-598.443649
HF Energy-597.967256
Nuclear repulsion energy100.979445
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=FULL/cc-pVDZ
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' 3145 2989 29.86      
2 A' 1518 1442 0.89      
3 A' 1396 1327 49.87      
4 A' 1126 1070 167.68      
5 A' 785 746 86.40      
6 A' 392 373 1.55      
7 A" 3233 3073 16.08      
8 A" 1272 1209 3.66      
9 A" 1023 972 1.06      

Unscaled Zero Point Vibrational Energy (zpe) 6944.5 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 6600.0 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=FULL/cc-pVDZ
ABC
1.40055 0.18816 0.17150

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.805 0.000
F2 1.362 0.758 0.000
Cl3 -0.680 -0.839 0.000
H4 -0.351 1.309 0.910
H5 -0.351 1.309 -0.910

Atom - Atom Distances (Å)
  C1 F2 Cl3 H4 H5
C11.36261.77901.09781.0978
F21.36262.59242.01602.0160
Cl31.77902.59242.35642.3564
H41.09782.01602.35641.8191
H51.09782.01602.35641.8191

picture of fluorochloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 110.516 F2 C1 H4 109.579
F2 C1 H5 109.579 Cl3 C1 H4 107.622
Cl3 C1 H5 107.622 H4 C1 H5 111.892
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability