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

using model chemistry: MP4/daug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H anti 1Ag
Energy calculated at MP4/daug-cc-pVTZ
 hartrees
Energy at 0K-277.961438
Energy at 298.15K 
HF Energy-277.038867
Nuclear repulsion energy125.290883
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/daug-cc-pVTZ
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 3069 3069        
2 Ag 1525 1525        
3 Ag 1444 1444        
4 Ag 1101 1101        
5 Ag 1049 1049        
6 Ag 455 455        
7 Au 3146 3146        
8 Au 1231 1231        
9 Au 812 812        
10 Au 114 114        
11 Bg 3122 3122        
12 Bg 1301 1301        
13 Bg 1176 1176        
14 Bu 3074 3074        
15 Bu 1532 1532        
16 Bu 1357 1357        
17 Bu 1057 1057        
18 Bu 273 273        

Unscaled Zero Point Vibrational Energy (zpe) 13417.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13417.8 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/daug-cc-pVTZ
ABC
1.06025 0.12857 0.11992

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/daug-cc-pVTZ

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.428 0.626 0.000
C2 -0.428 -0.626 0.000
F3 -0.428 1.728 0.000
F4 0.428 -1.728 0.000
H5 1.053 0.673 0.894
H6 1.053 0.673 -0.894
H7 -1.053 -0.673 0.894
H8 -1.053 -0.673 -0.894

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6 H7 H8
C11.51641.39662.35391.09131.09132.16342.1634
C21.51642.35391.39662.16342.16341.09131.0913
F31.39662.35393.56132.02622.02622.63772.6377
F42.35391.39663.56132.63772.63772.02622.0262
H51.09132.16342.02622.63771.78802.49913.0729
H61.09132.16342.02622.63771.78803.07292.4991
H72.16341.09132.63772.02622.49913.07291.7880
H82.16341.09132.63772.02623.07292.49911.7880

picture of 1,2-difluoroethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 107.741 C1 C2 H7 111.061
C1 C2 H8 111.061 C2 C1 F3 107.741
C2 C1 H5 111.061 C2 C1 H6 111.061
F3 C1 H5 108.437 F3 C1 H6 108.437
F4 C2 H7 108.437 F4 C2 H8 108.437
H5 C1 H6 110.003 H7 C2 H8 110.003
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability