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

using model chemistry: MP2/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at MP2/3-21G
 hartrees
Energy at 0K-274.639009
Energy at 298.15K-274.641294
HF Energy-274.226449
Nuclear repulsion energy108.830311
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 MP2/3-21G
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 3295 3145 0.00      
2 Ag 1758 1678 0.00      
3 Ag 1358 1296 0.00      
4 Ag 1145 1093 0.00      
5 Ag 544 520 0.00      
6 Au 989 944 70.98      
7 Au 338 323 9.34      
8 Bg 863 824 0.00      
9 Bu 3291 3141 6.95      
10 Bu 1357 1295 8.50      
11 Bu 1185 1132 145.40      
12 Bu 305 291 14.23      

Unscaled Zero Point Vibrational Energy (zpe) 8213.7 cm-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 7840.0 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 MP2/3-21G
ABC
1.91702 0.12772 0.11974

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.335 0.574 0.000
C2 0.335 -0.574 0.000
F3 0.335 1.785 0.000
F4 -0.335 -1.785 0.000
H5 -1.413 0.640 0.000
H6 1.413 -0.640 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C11.32901.38442.35881.07962.1278
C21.32902.35881.38442.12781.0796
F31.38442.35883.63252.08982.6533
F42.35881.38443.63252.65332.0898
H51.07962.12782.08982.65333.1016
H62.12781.07962.65332.08983.1016

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 120.743 C1 C2 H6 123.791
C2 C1 F3 120.743 C2 C1 H5 123.791
F3 C1 H5 115.466 F4 C2 H6 115.466
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability