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All results from a given calculation for C2H2F2 (Ethene, 1,2-difluoro-, (E)-)

using model chemistry: MP2=FULL/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at MP2=FULL/3-21G*
 hartrees
Energy at 0K-274.646005
Energy at 298.15K-274.648284
HF Energy-274.226485
Nuclear repulsion energy108.844512
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=FULL/3-21G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 3295 3123 0.00      
2 Ag 1759 1667 0.00      
3 Ag 1358 1287 0.00      
4 Ag 1145 1086 0.00      
5 Ag 545 516 0.00      
6 Au 989 938 70.95      
7 Au 338 321 9.35      
8 Bg 863 818 0.00      
9 Bu 3291 3120 6.93      
10 Bu 1357 1286 8.52      
11 Bu 1186 1124 145.35      
12 Bu 305 289 14.22      

Unscaled Zero Point Vibrational Energy (zpe) 8215.4 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 7788.2 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=FULL/3-21G*
ABC
1.91758 0.12775 0.11977

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G*

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.335 0.574 0.000
C2 0.335 -0.574 0.000
F3 0.335 1.785 0.000
F4 -0.335 -1.785 0.000
H5 -1.413 0.640 0.000
H6 1.413 -0.640 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C11.32881.38422.35851.07952.1276
C21.32882.35851.38422.12761.0795
F31.38422.35853.63202.08952.6530
F42.35851.38423.63202.65302.0895
H51.07952.12762.08952.65303.1013
H62.12761.07952.65302.08953.1013

picture of Ethene, 1,2-difluoro-, (E)- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 120.746 C1 C2 H6 123.794
C2 C1 F3 120.746 C2 C1 H5 123.794
F3 C1 H5 115.461 F4 C2 H6 115.461
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability