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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-276.324577
Energy at 298.15K-276.326844
HF Energy-275.719794
Nuclear repulsion energy110.530834
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
4/u)
Dep P Dep U
1 Ag 3313 3121 0.00      
2 Ag 1787 1684 0.00      
3 Ag 1330 1253 0.00      
4 Ag 1177 1109 0.00      
5 Ag 557 525 0.00      
6 Au 927 874 59.80      
7 Au 346 326 6.67      
8 Bg 797 751 0.00      
9 Bu 3304 3113 10.06      
10 Bu 1334 1257 27.37      
11 Bu 1205 1136 242.33      
12 Bu 313 295 13.44      

Unscaled Zero Point Vibrational Energy (zpe) 8195.4 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 7721.7 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
1.89848 0.13293 0.12423

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 -0.336 0.573 0.000
C2 0.336 -0.573 0.000
F3 0.336 1.746 0.000
F4 -0.336 -1.746 0.000
H5 -1.414 0.666 0.000
H6 1.414 -0.666 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C11.32841.35232.31941.08212.1442
C21.32842.31941.35232.14421.0821
F31.35232.31943.55692.05672.6424
F42.31941.35233.55692.64242.0567
H51.08212.14422.05672.64243.1261
H62.14421.08212.64242.05673.1261

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 119.812 C1 C2 H6 125.327
C2 C1 F3 119.812 C2 C1 H5 125.327
F3 C1 H5 114.861 F4 C2 H6 114.861
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability