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

using model chemistry: MP2/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/STO-3G
 hartrees
Energy at 0K-272.137892
Energy at 298.15K-272.140108
Nuclear repulsion energy110.353067
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/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 A1 3495 3047 0.93      
2 A1 1828 1594 7.70      
3 A1 1358 1184 7.04      
4 A1 1088 949 5.82      
5 A1 226 197 0.86      
6 A2 926 808 0.00      
7 A2 487 425 0.00      
8 B1 802 699 6.80      
9 B2 3473 3028 12.63      
10 B2 1598 1393 31.21      
11 B2 1237 1079 12.24      
12 B2 780 680 11.25      

Unscaled Zero Point Vibrational Energy (zpe) 8649.2 cm-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 7541.2 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/STO-3G
ABC
0.69341 0.17918 0.14239

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.682 0.579
C2 0.000 -0.682 0.579
F3 0.000 1.450 -0.557
F4 0.000 -1.450 -0.557
H5 0.000 1.233 1.538
H6 0.000 -1.233 1.538

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C11.36321.37092.41501.10612.1411
C21.36322.41501.37092.14111.1061
F31.37092.41502.89972.10573.4033
F42.41501.37092.89973.40332.1057
H51.10612.14112.10573.40332.4653
H62.14111.10613.40332.10572.4653

picture of Ethene, 1,2-difluoro-, (Z)- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 124.081 C1 C2 H6 119.880
C2 C1 F3 124.081 C2 C1 H5 119.880
F3 C1 H5 116.039 F4 C2 H6 116.039
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability