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

using model chemistry: MP2/6-31G*

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*
 hartrees
Energy at 0K-276.310377
Energy at 298.15K-276.312638
HF Energy-275.719545
Nuclear repulsion energy110.418047
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*
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 3313 3124 0.00      
2 Ag 1784 1682 0.00      
3 Ag 1329 1253 0.00      
4 Ag 1175 1108 0.00      
5 Ag 556 525 0.00      
6 Au 924 871 59.96      
7 Au 345 325 6.72      
8 Bg 791 746 0.00      
9 Bu 3304 3116 9.92      
10 Bu 1333 1257 26.66      
11 Bu 1202 1134 242.48      
12 Bu 313 295 13.50      

Unscaled Zero Point Vibrational Energy (zpe) 8183.8 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 7717.3 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 MP2/6-31G*
ABC
1.89242 0.13271 0.12401

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G*

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.333 0.577 0.000
C2 0.333 -0.577 0.000
F3 0.333 1.751 0.000
F4 -0.333 -1.751 0.000
H5 -1.414 0.667 0.000
H6 1.414 -0.667 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C11.33261.35042.32831.08402.1447
C21.33262.32831.35042.14471.0840
F31.35042.32833.56552.05582.6490
F42.32831.35043.56552.64902.0558
H51.08402.14472.05582.64903.1263
H62.14471.08402.64902.05583.1263

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 120.408 C1 C2 H6 124.797
C2 C1 F3 120.408 C2 C1 H5 124.797
F3 C1 H5 114.795 F4 C2 H6 114.795
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability