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

using model chemistry: CID/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at CID/3-21G*
 hartrees
Energy at 0K-274.610596
Energy at 298.15K-274.612936
HF Energy-274.228026
Nuclear repulsion energy109.612303
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 CID/3-21G*
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 3335 3103 0.00      
2 Ag 1843 1715 0.00      
3 Ag 1379 1283 0.00      
4 Ag 1178 1096 0.00      
5 Ag 559 520 0.00      
6 Au 1016 945 71.24      
7 Au 348 324 12.00      
8 Bg 913 849 0.00      
9 Bu 3329 3098 5.87      
10 Bu 1377 1281 12.01      
11 Bu 1219 1134 155.08      
12 Bu 315 293 16.44      

Unscaled Zero Point Vibrational Energy (zpe) 8404.9 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 7820.8 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 CID/3-21G*
ABC
1.93558 0.12977 0.12162

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G*

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.333 0.568 0.000
C2 0.333 -0.568 0.000
F3 0.333 1.771 0.000
F4 -0.333 -1.771 0.000
H5 -1.407 0.637 0.000
H6 1.407 -0.637 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C11.31741.37522.33911.07642.1172
C21.31742.33911.37522.11721.0764
F31.37522.33913.60412.07762.6366
F42.33911.37523.60412.63662.0776
H51.07642.11722.07762.63663.0898
H62.11721.07642.63662.07763.0898

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 120.603 C1 C2 H6 124.065
C2 C1 F3 120.603 C2 C1 H5 124.065
F3 C1 H5 115.332 F4 C2 H6 115.332
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability