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

using model chemistry: MP2/TZVP

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/TZVP
 hartrees
Energy at 0K-276.512901
Energy at 298.15K-276.515184
HF Energy-275.832186
Nuclear repulsion energy110.956571
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/TZVP
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 3299 3127 0.00      
2 Ag 1759 1667 0.00      
3 Ag 1335 1265 0.00      
4 Ag 1165 1105 0.00      
5 Ag 560 531 0.00      
6 Au 914 867 72.96      
7 Au 337 320 5.17      
8 Bg 797 755 0.00      
9 Bu 3292 3120 12.01      
10 Bu 1326 1257 15.01      
11 Bu 1190 1128 302.56      
12 Bu 320 304 14.40      

Unscaled Zero Point Vibrational Energy (zpe) 8147.2 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 7722.7 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/TZVP
ABC
1.91417 0.13390 0.12515

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/TZVP

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.334 0.572 0.000
C2 0.334 -0.572 0.000
F3 0.334 1.740 0.000
F4 -0.334 -1.740 0.000
H5 -1.409 0.667 0.000
H6 1.409 -0.667 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C11.32501.34572.31191.07872.1384
C21.32502.31191.34572.13841.0787
F31.34572.31193.54342.04702.6356
F42.31191.34573.54342.63562.0470
H51.07872.13842.04702.63563.1172
H62.13841.07872.63562.04703.1172

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 119.909 C1 C2 H6 125.337
C2 C1 F3 119.909 C2 C1 H5 125.337
F3 C1 H5 114.753 F4 C2 H6 114.753
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability