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

using model chemistry: MP2=FULL/STO-3G

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=FULL/STO-3G
 hartrees
Energy at 0K-272.138970
Energy at 298.15K-272.141062
HF Energy-271.982418
Nuclear repulsion energy108.182514
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=FULL/STO-3G
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 3485 3098 0.00      
2 Ag 1849 1644 0.00      
3 Ag 1393 1238 0.00      
4 Ag 1240 1102 0.00      
5 Ag 561 498 0.00      
6 Au 1029 915 17.29      
7 Au 330 293 1.95      
8 Bg 781 694 0.00      
9 Bu 3474 3088 14.75      
10 Bu 1446 1285 45.97      
11 Bu 1281 1139 26.95      
12 Bu 311 276 4.26      

Unscaled Zero Point Vibrational Energy (zpe) 8589.5 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 7635.2 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 MP2=FULL/STO-3G
ABC
1.90517 0.12561 0.11784

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.330 0.596 0.000
C2 0.330 -0.596 0.000
F3 0.330 1.798 0.000
F4 -0.330 -1.798 0.000
H5 -1.436 0.647 0.000
H6 1.436 -0.647 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C11.36241.37122.39341.10682.1593
C21.36242.39341.37122.15931.1068
F31.37122.39343.65532.10792.6826
F42.39341.37123.65532.68262.1079
H51.10682.15932.10792.68263.1494
H62.15931.10682.68262.10793.1494

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 122.219 C1 C2 H6 121.623
C2 C1 F3 122.219 C2 C1 H5 121.623
F3 C1 H5 116.158 F4 C2 H6 116.158
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability