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: CID/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CID/Def2TZVPP
 hartrees
Energy at 0K-238.620371
Energy at 298.15K 
HF Energy-238.009629
Nuclear repulsion energy78.152629
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 CID/Def2TZVPP
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 3195 3195 42.43      
2 A1 1619 1619 1.42      
3 A1 1200 1200 114.81      
4 A1 563 563 6.10      
5 A2 1351 1351 0.00      
6 B1 3268 3268 36.28      
7 B1 1253 1253 22.56      
8 B2 1549 1549 25.56      
9 B2 1203 1203 250.15      

Unscaled Zero Point Vibrational Energy (zpe) 7599.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7599.9 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 CID/Def2TZVPP
ABC
1.68461 0.36213 0.31632

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.497
H2 -0.900 0.000 1.095
H3 0.900 0.000 1.095
F4 0.000 1.087 -0.287
F5 0.000 -1.087 -0.287

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.08031.08031.34081.3408
H21.08031.79991.97551.9755
H31.08031.79991.97551.9755
F41.34081.97551.97552.1746
F51.34081.97551.97552.1746

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 112.820 H2 C1 F4 108.888
H2 C1 F5 108.888 H3 C1 F4 108.888
H3 C1 F5 108.888 F4 C1 F5 108.378
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability