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

using model chemistry: MP3/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 MP3/Sadlej_pVTZ
Rotational Constants (cm-1) from geometry optimized at MP3/Sadlej_pVTZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/Sadlej_pVTZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2 gauche)

Jump to S1C1
Energy calculated at MP3/Sadlej_pVTZ
 hartrees
Energy at 0K-277.710285
Energy at 298.15K 
HF Energy-277.014114
Nuclear repulsion energy127.592215
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/Sadlej_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 A 3127 3127 13.92      
2 A 3070 3070 32.95      
3 A 1482 1482 1.35      
4 A 1451 1451 14.21      
5 A 1305 1305 3.13      
6 A 1154 1154 81.03      
7 A 1132 1132 6.75      
8 A 892 892 25.09      
9 A 326 326 0.32      
10 A 154 154 3.81      
11 B 3140 3140 28.45      
12 B 3062 3062 10.11      
13 B 1478 1478 6.65      
14 B 1399 1399 10.11      
15 B 1266 1266 8.03      
16 B 1113 1113 53.68      
17 B 917 917 39.52      
18 B 500 500 16.52      

Unscaled Zero Point Vibrational Energy (zpe) 13483.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13483.6 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 MP3/Sadlej_pVTZ
ABC
0.57271 0.16791 0.14672

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/Sadlej_pVTZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.268 0.705 0.513
C2 -0.268 -0.705 0.513
F3 -0.268 1.417 -0.548
F4 0.268 -1.417 -0.548
H5 -0.014 1.212 1.453
H6 1.367 0.700 0.406
H7 0.014 -1.212 1.453
H8 -1.367 -0.700 0.406

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6 H7 H8
C11.50921.38532.37261.10481.10402.15092.1585
C21.50922.37261.38532.15092.15851.10481.1040
F31.38532.37262.88412.02752.02463.31622.5688
F42.37261.38532.88413.31622.56882.02752.0246
H51.10482.15092.02753.31621.80682.42492.5657
H61.10402.15852.02462.56881.80682.56573.0713
H72.15091.10483.31622.02752.42492.56571.8068
H82.15851.10402.56882.02462.56573.07131.8068

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 110.035 C1 C2 H7 109.775
C1 C2 H8 110.418 C2 C1 F3 110.035
C2 C1 H5 109.775 C2 C1 H6 110.418
F3 C1 H5 108.498 F3 C1 H6 108.309
F4 C2 H7 108.498 F4 C2 H8 108.309
H5 C1 H6 109.768 H7 C2 H8 109.768
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability