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

using model chemistry: MP2/aug-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 MP2/aug-cc-pVTZ
 hartrees
Energy at 0K-276.686733
Energy at 298.15K-276.689259
HF Energy-275.853061
Nuclear repulsion energy117.789027
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/aug-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 3240 3087 8.40      
2 A1 1778 1694 281.58      
3 A1 1417 1350 3.56      
4 A1 943 899 68.09      
5 A1 553 527 4.96      
6 A2 725 691 0.00      
7 B1 810 772 69.05      
8 B1 636 606 0.15      
9 B2 3353 3196 1.55      
10 B2 1327 1264 232.11      
11 B2 968 923 19.55      
12 B2 438 417 0.73      

Unscaled Zero Point Vibrational Energy (zpe) 8094.1 cm-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 7712.9 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 MP2/aug-cc-pVTZ
ABC
0.36673 0.34827 0.17863

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.376
C2 0.000 0.000 0.050
H3 0.000 0.934 1.898
H4 0.000 -0.934 1.898
F5 0.000 1.083 -0.686
F6 0.000 -1.083 -0.686

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6
C11.32641.06991.06992.32902.3290
C21.32642.07072.07071.30901.3090
H31.06992.07071.86822.58793.2776
H41.06992.07071.86823.27762.5879
F52.32901.30902.58793.27762.1656
F62.32901.30903.27762.58792.1656

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 124.188 C1 C2 F6 124.188
C2 C1 H3 119.181 C2 C1 H4 119.181
H3 C1 H4 121.639 F5 C2 F6 111.623
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability