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All results from a given calculation for CH2FCl (fluorochloromethane)

using model chemistry: MP2=FULL/cc-pVTZ

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-pVTZ
 hartrees
Energy at 0K-598.707334
Energy at 298.15K-598.710037
HF Energy-598.033310
Nuclear repulsion energy101.785705
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-pVTZ
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' 3160 3000 21.74      
2 A' 1542 1464 0.01      
3 A' 1406 1335 35.72      
4 A' 1121 1064 162.15      
5 A' 793 753 86.34      
6 A' 394 375 1.37      
7 A" 3226 3063 6.98      
8 A" 1290 1225 2.58      
9 A" 1032 979 0.67      

Unscaled Zero Point Vibrational Energy (zpe) 6981.9 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 6628.6 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 MP2=FULL/cc-pVTZ
ABC
1.42346 0.19107 0.17410

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.800 0.000
F2 1.352 0.756 0.000
Cl3 -0.675 -0.834 0.000
H4 -0.349 1.292 0.896
H5 -0.349 1.292 -0.896

Atom - Atom Distances (Å)
  C1 F2 Cl3 H4 H5
C11.35241.76791.08051.0805
F21.35242.57551.99591.9959
Cl31.76792.57552.33042.3304
H41.08051.99592.33041.7928
H51.08051.99592.33041.7928

picture of fluorochloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 110.554 F2 C1 H4 109.738
F2 C1 H5 109.738 Cl3 C1 H4 107.322
Cl3 C1 H5 107.322 H4 C1 H5 112.120
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability