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

using model chemistry: MP4=FULL/daug-cc-pVDZ

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=FULL/daug-cc-pVDZ
 hartrees
Energy at 0K-277.731995
Energy at 298.15K 
HF Energy-276.963456
Nuclear repulsion energy124.120878
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=FULL/daug-cc-pVDZ
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 3074 3074        
2 Ag 1497 1497        
3 Ag 1421 1421        
4 Ag 1103 1103        
5 Ag 1014 1014        
6 Ag 446 446        
7 Au 3156 3156        
8 Au 1210 1210        
9 Au 801 801        
10 Au 116 116        
11 Bg 3134 3134        
12 Bg 1277 1277        
13 Bg 1155 1155        
14 Bu 3079 3079        
15 Bu 1502 1502        
16 Bu 1331 1331        
17 Bu 1024 1024        
18 Bu 272 272        

Unscaled Zero Point Vibrational Energy (zpe) 13305.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13305.6 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=FULL/daug-cc-pVDZ
ABC
1.03979 0.12637 0.11787

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.434 0.626 0.000
C2 -0.434 -0.626 0.000
F3 -0.434 1.744 0.000
F4 0.434 -1.744 0.000
H5 1.061 0.680 0.904
H6 1.061 0.680 -0.904
H7 -1.061 -0.680 0.904
H8 -1.061 -0.680 -0.904

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6 H7 H8
C11.52371.41442.37031.10151.10152.18102.1810
C21.52372.37031.41442.18102.18101.10151.1015
F31.41442.37033.59392.04492.04492.66192.6619
F42.37031.41443.59392.66192.66192.04492.0449
H51.10152.18102.04492.66191.80762.52023.1014
H61.10152.18102.04492.66191.80763.10142.5202
H72.18101.10152.66192.04492.52023.10141.8076
H82.18101.10152.66192.04493.10142.52021.8076

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 107.504 C1 C2 H7 111.351
C1 C2 H8 111.351 C2 C1 F3 107.504
C2 C1 H5 111.351 C2 C1 H6 111.351
F3 C1 H5 108.104 F3 C1 H6 108.104
F4 C2 H7 108.104 F4 C2 H8 108.104
H5 C1 H6 110.276 H7 C2 H8 110.276
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability