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

using model chemistry: CID/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 CID/6-31G*
 hartrees
Energy at 0K-276.253557
Energy at 298.15K-276.255913
HF Energy-275.721154
Nuclear repulsion energy111.335127
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/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 3376 3119 0.00      
2 Ag 1881 1737 0.00      
3 Ag 1370 1266 0.00      
4 Ag 1220 1127 0.00      
5 Ag 578 534 0.00      
6 Au 975 900 60.26      
7 Au 359 332 8.69      
8 Bg 868 802 0.00      
9 Bu 3365 3109 10.19      
10 Bu 1373 1268 36.93      
11 Bu 1244 1149 272.97      
12 Bu 328 303 15.13      

Unscaled Zero Point Vibrational Energy (zpe) 8468.4 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 7822.3 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/6-31G*
ABC
1.92947 0.13485 0.12604

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-31G*

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 1.734 0.000
F4 -0.333 -1.734 0.000
H5 -1.406 0.664 0.000
H6 1.406 -0.664 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C11.31631.34282.30211.07712.1303
C21.31632.30211.34282.13031.0771
F31.34282.30213.53172.04152.6269
F42.30211.34283.53172.62692.0415
H51.07712.13032.04152.62693.1087
H62.13031.07712.62692.04153.1087

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 119.934 C1 C2 H6 125.465
C2 C1 F3 119.934 C2 C1 H5 125.465
F3 C1 H5 114.600 F4 C2 H6 114.600
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability