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

using model chemistry: MP3=FULL/6-31G

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 MP3=FULL/6-31G
 hartrees
Energy at 0K-277.274738
Energy at 298.15K 
HF Energy-276.838493
Nuclear repulsion energy122.761678
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=FULL/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 3110 3110 0.00      
2 Ag 1587 1587 0.00      
3 Ag 1485 1485 0.00      
4 Ag 1113 1113 0.00      
5 Ag 1035 1035 0.00      
6 Ag 446 446 0.00      
7 Au 3186 3186 50.46      
8 Au 1224 1224 3.82      
9 Au 847 847 0.02      
10 Au 129 129 20.81      
11 Bg 3162 3162 0.00      
12 Bg 1334 1334 0.00      
13 Bg 1178 1178 0.00      
14 Bu 3115 3115 37.15      
15 Bu 1596 1596 1.91      
16 Bu 1386 1386 10.98      
17 Bu 1046 1046 115.41      
18 Bu 270 270 29.30      

Unscaled Zero Point Vibrational Energy (zpe) 13623.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13623.4 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=FULL/6-31G
ABC
1.02301 0.12353 0.11512

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.443 0.622 0.000
C2 -0.443 -0.622 0.000
F3 -0.443 1.767 0.000
F4 0.443 -1.767 0.000
H5 1.067 0.671 0.898
H6 1.067 0.671 -0.898
H7 -1.067 -0.671 0.898
H8 -1.067 -0.671 -0.898

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6 H7 H8
C11.52601.44762.38831.09511.09512.18122.1812
C21.52602.38831.44762.18122.18121.09511.0951
F31.44762.38833.64282.07052.07052.67222.6722
F42.38831.44763.64282.67222.67222.07052.0705
H51.09512.18122.07052.67221.79612.52163.0959
H61.09512.18122.07052.67221.79613.09592.5216
H72.18121.09512.67222.07052.52163.09591.7961
H82.18121.09512.67222.07053.09592.52161.7961

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 106.838 C1 C2 H7 111.586
C1 C2 H8 111.586 C2 C1 F3 106.838
C2 C1 H5 111.586 C2 C1 H6 111.586
F3 C1 H5 108.238 F3 C1 H6 108.238
F4 C2 H7 108.238 F4 C2 H8 108.238
H5 C1 H6 110.185 H7 C2 H8 110.185
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability