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

using model chemistry: MP2=FULL/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=FULL/6-31G**
 hartrees
Energy at 0K-276.340692
Energy at 298.15K-276.342970
HF Energy-275.724064
Nuclear repulsion energy110.630820
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/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Ag 3340 3121 0.00      
2 Ag 1794 1677 0.00      
3 Ag 1332 1245 0.00      
4 Ag 1180 1103 0.00      
5 Ag 558 521 0.00      
6 Au 935 873 55.33      
7 Au 345 323 6.57      
8 Bg 797 744 0.00      
9 Bu 3332 3113 11.17      
10 Bu 1338 1250 31.75      
11 Bu 1209 1130 237.16      
12 Bu 313 292 13.24      

Unscaled Zero Point Vibrational Energy (zpe) 8236.1 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 7695.8 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/6-31G**
ABC
1.90822 0.13303 0.12436

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.335 0.573 0.000
C2 0.335 -0.573 0.000
F3 0.335 1.746 0.000
F4 -0.335 -1.746 0.000
H5 -1.409 0.661 0.000
H6 1.409 -0.661 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C11.32821.35102.31901.07742.1370
C21.32822.31901.35102.13701.0774
F31.35102.31903.55552.05462.6353
F42.31901.35103.55552.63532.0546
H51.07742.13702.05462.63533.1130
H62.13701.07742.63532.05463.1130

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 119.881 C1 C2 H6 125.012
C2 C1 F3 119.881 C2 C1 H5 125.012
F3 C1 H5 115.108 F4 C2 H6 115.108
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability