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

using model chemistry: MP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-276.486010
Energy at 298.15K-276.488313
HF Energy-275.740407
Nuclear repulsion energy111.385500
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 MP2/6-31G(2df,p)
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 3288 3105 0.00      
2 Ag 1777 1679 0.00      
3 Ag 1317 1244 0.00      
4 Ag 1187 1121 0.00      
5 Ag 563 532 0.00      
6 Au 944 891 50.74      
7 Au 352 333 4.96      
8 Bg 830 784 0.00      
9 Bu 3281 3099 11.65      
10 Bu 1324 1250 43.16      
11 Bu 1225 1157 227.43      
12 Bu 309 292 11.28      

Unscaled Zero Point Vibrational Energy (zpe) 8198.4 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 7743.4 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 MP2/6-31G(2df,p)
ABC
1.93786 0.13462 0.12588

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.330 0.575 0.000
C2 0.330 -0.575 0.000
F3 0.330 1.735 0.000
F4 -0.330 -1.735 0.000
H5 -1.407 0.664 0.000
H6 1.407 -0.664 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C11.32681.33402.31011.08112.1345
C21.32682.31011.33402.13451.0811
F31.33402.31013.53162.04082.6297
F42.31011.33403.53162.62972.0408
H51.08112.13452.04082.62973.1127
H62.13451.08112.62972.04083.1127

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 120.502 C1 C2 H6 124.548
C2 C1 F3 120.502 C2 C1 H5 124.548
F3 C1 H5 114.950 F4 C2 H6 114.950
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability