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All results from a given calculation for CH2FCl (fluorochloromethane)

using model chemistry: MP2=FULL/STO-3G

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/STO-3G
 hartrees
Energy at 0K-591.253389
Energy at 298.15K-591.255998
HF Energy-591.171115
Nuclear repulsion energy98.018357
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/STO-3G
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' 3345 2973 3.55      
2 A' 1671 1485 0.50      
3 A' 1472 1309 59.99      
4 A' 1255 1116 37.43      
5 A' 842 748 45.90      
6 A' 387 344 3.90      
7 A" 3464 3079 2.86      
8 A" 1323 1176 2.79      
9 A" 1046 930 5.43      

Unscaled Zero Point Vibrational Energy (zpe) 7401.9 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 6579.6 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/STO-3G
ABC
1.34495 0.17585 0.16052

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.836 0.000
F2 1.383 0.817 0.000
Cl3 -0.685 -0.885 0.000
H4 -0.402 1.336 0.916
H5 -0.402 1.336 -0.916

Atom - Atom Distances (Å)
  C1 F2 Cl3 H4 H5
C11.38361.85191.11881.1188
F21.38362.67902.07292.0729
Cl31.85192.67902.41942.4194
H41.11882.07292.41941.8318
H51.11882.07292.41941.8318

picture of fluorochloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 110.962 F2 C1 H4 111.432
F2 C1 H5 111.432 Cl3 C1 H4 106.437
Cl3 C1 H5 106.437 H4 C1 H5 109.907
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability