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

using model chemistry: CISD/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 CISD/3-21G*
 hartrees
Energy at 0K-274.614082
Energy at 298.15K-274.616416
HF Energy-274.227911
Nuclear repulsion energy109.531443
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 CISD/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 3331 3113 0.00      
2 Ag 1836 1716 0.00      
3 Ag 1377 1286 0.00      
4 Ag 1174 1097 0.00      
5 Ag 558 521 0.00      
6 Au 1014 948 71.33      
7 Au 347 324 11.77      
8 Bg 909 849 0.00      
9 Bu 3325 3107 5.97      
10 Bu 1374 1284 11.26      
11 Bu 1213 1134 156.89      
12 Bu 314 293 16.13      

Unscaled Zero Point Vibrational Energy (zpe) 8385.9 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 7835.8 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 CISD/3-21G*
ABC
1.93324 0.12957 0.12143

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.334 0.568 0.000
C2 0.334 -0.568 0.000
F3 0.334 1.772 0.000
F4 -0.334 -1.772 0.000
H5 -1.408 0.637 0.000
H6 1.408 -0.637 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C11.31821.37652.34081.07652.1183
C21.31822.34081.37652.11831.0765
F31.37652.34083.60692.07872.6384
F42.34081.37653.60692.63842.0787
H51.07652.11832.07872.63843.0910
H62.11831.07652.63842.07873.0910

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 120.593 C1 C2 H6 124.088
C2 C1 F3 120.593 C2 C1 H5 124.088
F3 C1 H5 115.319 F4 C2 H6 115.319
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability