return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CISD/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/cc-pVTZ
 hartrees
Energy at 0K-238.612346
Energy at 298.15K 
HF Energy-237.995932
Nuclear repulsion energy78.124034
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/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 3185 2961 44.49      
2 A1 1617 1504 1.61      
3 A1 1198 1114 112.97      
4 A1 562 522 5.96      
5 A2 1347 1252 0.00      
6 B1 3258 3029 40.66      
7 B1 1249 1161 23.23      
8 B2 1544 1435 25.91      
9 B2 1203 1118 242.29      

Unscaled Zero Point Vibrational Energy (zpe) 7581.1 cm-1
Scaled (by 0.9298) Zero Point Vibrational Energy (zpe) 7048.9 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/cc-pVTZ
ABC
1.68728 0.36148 0.31591

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.496
H2 -0.900 0.000 1.095
H3 0.900 0.000 1.095
F4 0.000 1.088 -0.287
F5 0.000 -1.088 -0.287

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.08111.08111.34081.3408
H21.08111.79971.97621.9762
H31.08111.79971.97621.9762
F41.34081.97621.97622.1766
F51.34081.97621.97622.1766

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 112.684 H2 C1 F4 108.890
H2 C1 F5 108.890 H3 C1 F4 108.890
H3 C1 F5 108.890 F4 C1 F5 108.516
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability