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All results from a given calculation for CH2CF2 (Ethene, 1,1-difluoro-)

using model chemistry: MP2/CEP-121G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/CEP-121G
 hartrees
Energy at 0K-60.145575
Energy at 298.15K-60.147886
HF Energy-59.738084
Nuclear repulsion energy61.990509
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 MP2/CEP-121G
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 3161 3086 4.85      
2 A1 1679 1639 203.28      
3 A1 1434 1400 1.96      
4 A1 819 799 60.60      
5 A1 472 461 8.38      
6 A2 714 697 0.00      
7 B1 812 792 91.47      
8 B1 516 503 4.05      
9 B2 3290 3211 0.04      
10 B2 1221 1191 190.94      
11 B2 934 912 42.44      
12 B2 403 393 0.91      

Unscaled Zero Point Vibrational Energy (zpe) 7727.8 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 7542.3 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 MP2/CEP-121G
ABC
0.32859 0.32234 0.16272

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.437
C2 0.000 0.000 0.085
H3 0.000 0.945 1.973
H4 0.000 -0.945 1.973
F5 0.000 1.141 -0.726
F6 0.000 -1.141 -0.726

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6
C11.35151.08651.08652.44572.4457
C21.35152.11092.11091.40051.4005
H31.08652.11091.89032.70623.4115
H41.08652.11091.89033.41152.7062
F52.44571.40052.70623.41152.2828
F62.44571.40053.41152.70622.2828

picture of Ethene, 1,1-difluoro- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F5 125.412 C1 C2 F6 125.412
C2 C1 H3 119.559 C2 C1 H4 119.559
H3 C1 H4 120.883 F5 C2 F6 109.176
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability