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

using model chemistry: CCSD(T)=FULL/daug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD(T)=FULL/daug-cc-pVTZ
 hartrees
Energy at 0K-238.772891
Energy at 298.15K 
HF Energy-237.999924
Nuclear repulsion energy77.383922
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 CCSD(T)=FULL/daug-cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3084 3084        
2 A1 1570 1570        
3 A1 1136 1136        
4 A1 535 535        
5 A2 1294 1294        
6 B1 3151 3151        
7 B1 1202 1202        
8 B2 1476 1476        
9 B2 1121 1121        

Unscaled Zero Point Vibrational Energy (zpe) 7284.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7284.3 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 CCSD(T)=FULL/daug-cc-pVTZ
ABC
1.65113 0.35510 0.31019

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/daug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.504
H2 -0.910 0.000 1.101
H3 0.910 0.000 1.101
F4 0.000 1.098 -0.290
F5 0.000 -1.098 -0.290

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.08811.08811.35501.3550
H21.08811.81961.99191.9919
H31.08811.81961.99191.9919
F41.35501.99191.99192.1959
F51.35501.99191.99192.1959

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 113.469 H2 C1 F4 108.750
H2 C1 F5 108.750 H3 C1 F4 108.750
H3 C1 F5 108.750 F4 C1 F5 108.251
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability