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

using model chemistry: CCSD/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at CCSD/6-311G**
 hartrees
Energy at 0K-276.496126
Energy at 298.15K-276.498425
HF Energy-275.798005
Nuclear repulsion energy110.963494
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 CCSD/6-311G**
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 3270 3270 0.00      
2 Ag 1783 1783 0.00      
3 Ag 1317 1317 0.00      
4 Ag 1177 1177 0.00      
5 Ag 560 560 0.00      
6 Au 926 926 64.74      
7 Au 344 344 6.62      
8 Bg 816 816 0.00      
9 Bu 3262 3262 11.79      
10 Bu 1317 1317 35.47      
11 Bu 1205 1205 267.97      
12 Bu 319 319 14.77      

Unscaled Zero Point Vibrational Energy (zpe) 8148.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8148.3 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 CCSD/6-311G**
ABC
1.91382 0.13385 0.12510

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-311G**

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.333 0.575 0.000
C2 0.333 -0.575 0.000
F3 0.333 1.740 0.000
F4 -0.333 -1.740 0.000
H5 -1.412 0.664 0.000
H6 1.412 -0.664 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C11.32941.34202.31491.08292.1409
C21.32942.31491.34202.14091.0829
F31.34202.31493.54292.05062.6351
F42.31491.34203.54292.63512.0506
H51.08292.14092.05062.63513.1217
H62.14091.08292.63512.05063.1217

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 120.124 C1 C2 H6 124.810
C2 C1 F3 120.124 C2 C1 H5 124.810
F3 C1 H5 115.066 F4 C2 H6 115.066
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability