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All results from a given calculation for C2H4F2 (1,2-difluoroethane)

using model chemistry: MP4/Sadlej_pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 2 yes C2 gauche 1A

Conformer 1 (C2H anti)

Jump to S1C2
Vibrational Frequencies calculated at MP4/Sadlej_pVTZ
Rotational Constants (cm-1) from geometry optimized at MP4/Sadlej_pVTZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/Sadlej_pVTZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2 gauche)

Jump to S1C1
Energy calculated at MP4/Sadlej_pVTZ
 hartrees
Energy at 0K-277.744251
Energy at 298.15K 
HF Energy-277.012590
Nuclear repulsion energy126.843235
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 MP4/Sadlej_pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A 3093 3093        
2 A 3030 3030        
3 A 1460 1460        
4 A 1416 1416        
5 A 1275 1275        
6 A 1121 1121        
7 A 1094 1094        
8 A 866 866        
9 A 321 321        
10 A 152 152        
11 B 3106 3106        
12 B 3022 3022        
13 B 1454 1454        
14 B 1368 1368        
15 B 1235 1235        
16 B 1057 1057        
17 B 888 888        
18 B 489 489        

Unscaled Zero Point Vibrational Energy (zpe) 13222.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13222.6 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 MP4/Sadlej_pVTZ
ABC
0.56250 0.16665 0.14539

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/Sadlej_pVTZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.272 0.705 0.519
C2 -0.272 -0.705 0.519
F3 -0.272 1.422 -0.553
F4 0.272 -1.422 -0.553
H5 -0.011 1.220 1.459
H6 1.373 0.698 0.405
H7 0.011 -1.220 1.459
H8 -1.373 -0.698 0.405

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6 H7 H8
C11.51081.40032.38251.10811.10702.15742.1648
C21.51082.38251.40032.15742.16481.10811.1070
F31.40032.38252.89632.03952.03603.33322.5745
F42.38251.40032.89633.33322.57452.03952.0360
H51.10812.15742.03953.33321.81612.43912.5778
H61.10702.16482.03602.57451.81612.57783.0803
H72.15741.10813.33322.03952.43912.57781.8161
H82.16481.10702.57452.03602.57783.08031.8161

picture of 1,2-difluoroethane state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 109.795 C1 C2 H7 109.978
C1 C2 H8 110.627 C2 C1 F3 109.795
C2 C1 H5 109.978 C2 C1 H6 110.627
F3 C1 H5 108.226 F3 C1 H6 108.020
F4 C2 H7 108.226 F4 C2 H8 108.020
H5 C1 H6 110.139 H7 C2 H8 110.139
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability