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

using model chemistry: QCISD(T)=FULL/aug-cc-pVQZ

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)=FULL/aug-cc-pVQZ
 hartrees
Energy at 0K-238.880420
Energy at 298.15K 
HF Energy-238.015911
Nuclear repulsion energy77.469909
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)=FULL/aug-cc-pVQZ
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 3087 3087        
2 A1 1557 1557        
3 A1 1135 1135        
4 A1 535 535        
5 A2 1290 1290        
6 B1 3162 3162        
7 B1 1199 1199        
8 B2 1472 1472        
9 B2 1121 1121        

Unscaled Zero Point Vibrational Energy (zpe) 7279.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7279.0 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 QCISD(T)=FULL/aug-cc-pVQZ
ABC
1.65720 0.35565 0.31075

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/aug-cc-pVQZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.502
H2 -0.908 0.000 1.100
H3 0.908 0.000 1.100
F4 0.000 1.097 -0.290
F5 0.000 -1.097 -0.290

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.08701.08701.35321.3532
H21.08701.81581.98991.9899
H31.08701.81581.98991.9899
F41.35321.98991.98992.1943
F51.35321.98991.98992.1943

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 113.280 H2 C1 F4 108.777
H2 C1 F5 108.777 H3 C1 F4 108.777
H3 C1 F5 108.777 F4 C1 F5 108.343
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability