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: MP3/Sadlej_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 MP3/Sadlej_pVTZ
 hartrees
Energy at 0K-238.517418
Energy at 298.15K 
HF Energy-237.978135
Nuclear repulsion energy77.152012
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 MP3/Sadlej_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 3087 3087 37.08      
2 A1 1530 1530 0.87      
3 A1 1142 1142 102.78      
4 A1 539 539 5.77      
5 A2 1281 1281 0.00      
6 B1 3167 3167 26.93      
7 B1 1184 1184 19.65      
8 B2 1456 1456 18.91      
9 B2 1143 1143 240.77      

Unscaled Zero Point Vibrational Energy (zpe) 7264.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7264.1 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 MP3/Sadlej_pVTZ
ABC
1.62882 0.35431 0.30922

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/Sadlej_pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.505
H2 -0.920 0.000 1.112
H3 0.920 0.000 1.112
F4 0.000 1.099 -0.292
F5 0.000 -1.099 -0.292

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.10241.10241.35741.3574
H21.10241.84012.00652.0065
H31.10241.84012.00652.0065
F41.35742.00652.00652.1975
F51.35742.00652.00652.1975

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 113.138 H2 C1 F4 108.873
H2 C1 F5 108.873 H3 C1 F4 108.873
H3 C1 F5 108.873 F4 C1 F5 108.092
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability