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

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-276.320757
Energy at 298.15K-276.323039
HF Energy-275.720072
Nuclear repulsion energy110.691716
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 MP3/6-31G*
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 3312 3108 0.00      
2 Ag 1818 1707 0.00      
3 Ag 1336 1254 0.00      
4 Ag 1192 1119 0.00      
5 Ag 563 529 0.00      
6 Au 925 869 59.20      
7 Au 347 326 7.75      
8 Bg 802 753 0.00      
9 Bu 3303 3100 9.35      
10 Bu 1343 1261 34.42      
11 Bu 1219 1145 241.67      
12 Bu 318 298 14.71      

Unscaled Zero Point Vibrational Energy (zpe) 8239.1 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 7733.2 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 MP3/6-31G*
ABC
1.89656 0.13347 0.12470

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.336 0.572 0.000
C2 0.336 -0.572 0.000
F3 0.336 1.743 0.000
F4 -0.336 -1.743 0.000
H5 -1.414 0.668 0.000
H6 1.414 -0.668 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C11.32641.35052.31441.08222.1451
C21.32642.31441.35052.14511.0822
F31.35052.31443.54982.05372.6412
F42.31441.35053.54982.64122.0537
H51.08222.14512.05372.64123.1283
H62.14511.08222.64122.05373.1283

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 119.670 C1 C2 H6 125.596
C2 C1 F3 119.670 C2 C1 H5 125.596
F3 C1 H5 114.734 F4 C2 H6 114.734
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability