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

using model chemistry: MP2=FULL/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-276.702702
Energy at 298.15K-276.705022
HF Energy-275.832646
Nuclear repulsion energy111.509283
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/cc-pVTZ
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 3303 3136 0.00      
2 Ag 1777 1687 0.00      
3 Ag 1329 1262 0.00      
4 Ag 1181 1121 0.00      
5 Ag 563 535 0.00      
6 Au 937 890 68.48      
7 Au 348 330 4.78      
8 Bg 843 800 0.00      
9 Bu 3291 3125 12.24      
10 Bu 1323 1256 25.14      
11 Bu 1210 1149 272.45      
12 Bu 318 302 12.27      

Unscaled Zero Point Vibrational Energy (zpe) 8211.2 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 7795.7 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/cc-pVTZ
ABC
1.94501 0.13496 0.12621

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.331 0.571 0.000
C2 0.331 -0.571 0.000
F3 0.331 1.733 0.000
F4 -0.331 -1.733 0.000
H5 -1.400 0.656 0.000
H6 1.400 -0.656 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C11.32091.33702.30451.07252.1225
C21.32092.30451.33702.12251.0725
F31.33702.30453.52872.03872.6178
F42.30451.33703.52872.61782.0387
H51.07252.12252.03872.61783.0929
H62.12251.07252.61782.03873.0929

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 120.233 C1 C2 H6 124.627
C2 C1 F3 120.233 C2 C1 H5 124.627
F3 C1 H5 115.140 F4 C2 H6 115.140
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability