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

using model chemistry: CCSD=FULL/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 CCSD=FULL/cc-pVQZ
 hartrees
Energy at 0K-238.844939
Energy at 298.15K 
HF Energy-238.015362
Nuclear repulsion energy77.849364
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=FULL/cc-pVQZ
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 3116 3116 40.15      
2 A1 1577 1577 0.68      
3 A1 1164 1164 102.41      
4 A1 549 549 5.44      
5 A2 1315 1315 0.00      
6 B1 3187 3187 31.95      
7 B1 1221 1221 19.45      
8 B2 1501 1501 17.64      
9 B2 1160 1160 237.25      

Unscaled Zero Point Vibrational Energy (zpe) 7395.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7395.2 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=FULL/cc-pVQZ
ABC
1.67519 0.35895 0.31372

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.498
H2 -0.904 0.000 1.098
H3 0.904 0.000 1.098
F4 0.000 1.092 -0.288
F5 0.000 -1.092 -0.288

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.08431.08431.34581.3458
H21.08431.80741.98231.9823
H31.08431.80741.98231.9823
F41.34581.98231.98232.1842
F51.34581.98231.98232.1842

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 112.910 H2 C1 F4 108.840
H2 C1 F5 108.840 H3 C1 F4 108.840
H3 C1 F5 108.840 F4 C1 F5 108.480
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability