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

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 C2V 1A1
Energy calculated at CID/3-21G*
 hartrees
Energy at 0K-274.608976
Energy at 298.15K-274.611445
Nuclear repulsion energy111.810652
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 A1 3341 3109 7.15      
2 A1 1854 1725 16.23      
3 A1 1379 1284 9.60      
4 A1 1040 967 50.37      
5 A1 235 219 3.34      
6 A2 991 922 0.00      
7 A2 525 488 0.00      
8 B1 864 804 28.06      
9 B2 3310 3080 0.01      
10 B2 1504 1399 13.16      
11 B2 1177 1095 69.65      
12 B2 773 719 24.23      

Unscaled Zero Point Vibrational Energy (zpe) 8496.0 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 7905.6 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
0.69430 0.18671 0.14714

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.659 0.585
C2 0.000 -0.659 0.585
F3 0.000 1.422 -0.557
F4 0.000 -1.422 -0.557
H5 0.000 1.220 1.504
H6 0.000 -1.220 1.504

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C11.31821.37312.37381.07682.0921
C21.31822.37381.37312.09211.0768
F31.37312.37382.84452.07033.3510
F42.37381.37312.84453.35102.0703
H51.07682.09212.07033.35102.4409
H62.09211.07683.35102.07032.4409

picture of Ethene, 1,2-difluoro-, (Z)- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 123.766 C1 C2 H6 121.420
C2 C1 F3 123.766 C2 C1 H5 121.420
F3 C1 H5 114.815 F4 C2 H6 114.815
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability