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All results from a given calculation for CH2F2 (Methane, difluoro-)

using model chemistry: QCISD(T)/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD(T)/Def2TZVPP
 hartrees
Energy at 0K-238.710990
Energy at 298.15K 
HF Energy-238.008534
Nuclear repulsion energy77.268288
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 QCISD(T)/Def2TZVPP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3083 3083        
2 A1 1556 1556        
3 A1 1135 1135        
4 A1 535 535        
5 A2 1293 1293        
6 B1 3156 3156        
7 B1 1204 1204        
8 B2 1485 1485        
9 B2 1130 1130        

Unscaled Zero Point Vibrational Energy (zpe) 7288.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7288.1 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 QCISD(T)/Def2TZVPP
ABC
1.65104 0.35355 0.30897

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.503
H2 -0.909 0.000 1.103
H3 0.909 0.000 1.103
F4 0.000 1.100 -0.290
F5 0.000 -1.100 -0.290

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.08891.08891.35681.3568
H21.08891.81821.99441.9944
H31.08891.81821.99441.9944
F41.35681.99441.99442.2009
F51.35681.99441.99442.2009

picture of Methane, difluoro- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 113.208 H2 C1 F4 108.781
H2 C1 F5 108.781 H3 C1 F4 108.781
H3 C1 F5 108.781 F4 C1 F5 108.408
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability