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

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 C2H 1Ag
Energy calculated at MP2/STO-3G
 hartrees
Energy at 0K-272.138094
Energy at 298.15K-272.140187
HF Energy-271.982390
Nuclear repulsion energy108.175873
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 Ag 3484 3038 0.00      
2 Ag 1849 1612 0.00      
3 Ag 1393 1215 0.00      
4 Ag 1240 1081 0.00      
5 Ag 561 489 0.00      
6 Au 1029 897 17.31      
7 Au 330 288 1.95      
8 Bg 781 681 0.00      
9 Bu 3474 3029 14.77      
10 Bu 1446 1260 45.97      
11 Bu 1281 1117 26.99      
12 Bu 311 271 4.26      

Unscaled Zero Point Vibrational Energy (zpe) 8588.3 cm-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 7488.1 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
1.90473 0.12560 0.11783

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/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
C11.36261.37132.39361.10692.1595
C21.36262.39361.37132.15951.1069
F31.37132.39363.65552.10802.6829
F42.39361.37133.65552.68292.1080
H51.10692.15952.10802.68293.1497
H62.15951.10692.68292.10803.1497

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 122.216 C1 C2 H6 121.625
C2 C1 F3 122.216 C2 C1 H5 121.625
F3 C1 H5 116.159 F4 C2 H6 116.159
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability