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

using model chemistry: CCD/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at CCD/cc-pVDZ
 hartrees
Energy at 0K-276.389168
Energy at 298.15K-276.391471
HF Energy-275.738926
Nuclear repulsion energy110.541556
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 CCD/cc-pVDZ
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 3279 3137 0.00      
2 Ag 1810 1732 0.00      
3 Ag 1314 1257 0.00      
4 Ag 1183 1132 0.00      
5 Ag 560 536 0.00      
6 Au 930 890 55.07      
7 Au 347 332 7.09      
8 Bg 828 792 0.00      
9 Bu 3270 3129 10.02      
10 Bu 1313 1256 56.60      
11 Bu 1211 1159 238.44      
12 Bu 316 302 14.40      

Unscaled Zero Point Vibrational Energy (zpe) 8180.4 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 7826.2 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 CCD/cc-pVDZ
ABC
1.90266 0.13275 0.12409

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/cc-pVDZ

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.333 0.579 0.000
C2 0.333 -0.579 0.000
F3 0.333 1.747 0.000
F4 -0.333 -1.747 0.000
H5 -1.423 0.664 0.000
H6 1.423 -0.664 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C11.33561.34452.32591.09302.1511
C21.33562.32591.34452.15111.0930
F31.34452.32593.55692.06242.6462
F42.32591.34453.55692.64622.0624
H51.09302.15112.06242.64623.1400
H62.15111.09302.64622.06243.1400

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 120.421 C1 C2 H6 124.384
C2 C1 F3 120.421 C2 C1 H5 124.384
F3 C1 H5 115.194 F4 C2 H6 115.194
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability