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

using model chemistry: CISD/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 CISD/daug-cc-pVTZ
 hartrees
Energy at 0K-238.630934
Energy at 298.15K 
HF Energy-238.000718
Nuclear repulsion energy78.026779
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 CISD/daug-cc-pVTZ
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 3186 3186 39.77      
2 A1 1616 1616 0.68      
3 A1 1190 1190 111.04      
4 A1 558 558 6.05      
5 A2 1339 1339 0.00      
6 B1 3259 3259 28.57      
7 B1 1243 1243 20.03      
8 B2 1532 1532 19.48      
9 B2 1185 1185 256.66      

Unscaled Zero Point Vibrational Energy (zpe) 7554.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7554.7 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 CISD/daug-cc-pVTZ
ABC
1.67556 0.36131 0.31547

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/daug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.499
H2 -0.902 0.000 1.095
H3 0.902 0.000 1.095
F4 0.000 1.088 -0.288
F5 0.000 -1.088 -0.288

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.08141.08141.34341.3434
H21.08141.80451.97821.9782
H31.08141.80451.97821.9782
F41.34341.97821.97822.1769
F51.34341.97821.97822.1769

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 113.087 H2 C1 F4 108.853
H2 C1 F5 108.853 H3 C1 F4 108.853
H3 C1 F5 108.853 F4 C1 F5 108.232
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability