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

using model chemistry: CCSD=FULL/cc-pVDZ

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-pVDZ
 hartrees
Energy at 0K-238.446684
Energy at 298.15K 
HF Energy-237.910810
Nuclear repulsion energy77.070189
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-pVDZ
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 3102 3102 49.71      
2 A1 1552 1552 5.36      
3 A1 1148 1148 109.10      
4 A1 540 540 5.81      
5 A2 1295 1295 0.00      
6 B1 3172 3172 63.13      
7 B1 1198 1198 26.62      
8 B2 1497 1497 44.06      
9 B2 1169 1169 218.50      

Unscaled Zero Point Vibrational Energy (zpe) 7336.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7336.5 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-pVDZ
ABC
1.64721 0.35136 0.30742

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.499
H2 -0.915 0.000 1.114
H3 0.915 0.000 1.114
F4 0.000 1.104 -0.290
F5 0.000 -1.104 -0.290

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.10241.10241.35711.3571
H21.10241.83042.00702.0070
H31.10241.83042.00702.0070
F41.35712.00702.00702.2075
F51.35712.00702.00702.2075

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 112.232 H2 C1 F4 108.929
H2 C1 F5 108.929 H3 C1 F4 108.929
H3 C1 F5 108.929 F4 C1 F5 108.838
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability