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

using model chemistry: MP2/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 MP2/Sadlej_pVTZ
Rotational Constants (cm-1) from geometry optimized at MP2/Sadlej_pVTZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/Sadlej_pVTZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2 gauche)

Jump to S1C1
Energy calculated at MP2/Sadlej_pVTZ
 hartrees
Energy at 0K-277.688648
Energy at 298.15K 
HF Energy-277.013612
Nuclear repulsion energy127.330272
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 MP2/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 3144 3025 10.40 80.31 0.75 0.85
2 A 3076 2959 35.13 235.84 0.02 0.03
3 A 1477 1421 2.02 1.17 0.75 0.86
4 A 1435 1381 11.90 1.43 0.17 0.29
5 A 1298 1249 1.96 8.82 0.63 0.77
6 A 1140 1096 37.83 2.39 0.73 0.84
7 A 1116 1074 45.93 3.38 0.16 0.27
8 A 883 849 29.53 7.12 0.12 0.21
9 A 326 313 0.40 0.36 0.25 0.40
10 A 157 151 3.67 0.12 0.75 0.85
11 B 3157 3037 22.86 13.93 0.75 0.86
12 B 3069 2953 9.10 28.77 0.75 0.86
13 B 1472 1416 6.90 6.60 0.75 0.86
14 B 1386 1333 8.34 0.03 0.75 0.86
15 B 1254 1207 6.43 2.30 0.75 0.86
16 B 1082 1041 51.53 3.71 0.75 0.86
17 B 904 869 43.85 2.46 0.75 0.86
18 B 496 477 16.04 0.42 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 13434.4 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 12925.2 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 MP2/Sadlej_pVTZ
ABC
0.56816 0.16764 0.14628

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/Sadlej_pVTZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.270 0.702 0.516
C2 -0.270 -0.702 0.516
F3 -0.270 1.419 -0.551
F4 0.270 -1.419 -0.551
H5 -0.012 1.212 1.454
H6 1.367 0.695 0.405
H7 0.012 -1.212 1.454
H8 -1.367 -0.695 0.405

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6 H7 H8
C11.50431.39412.37461.10381.10282.14692.1547
C21.50432.37461.39412.14692.15471.10381.1028
F31.39412.37462.88902.03232.02883.31972.5670
F42.37461.39412.88903.31972.56702.03232.0288
H51.10382.14692.03233.31971.80732.42342.5638
H61.10282.15472.02882.56701.80732.56383.0669
H72.14691.10383.31972.03232.42342.56381.8073
H82.15471.10282.56702.02882.56383.06691.8073

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 109.967 C1 C2 H7 109.853
C1 C2 H8 110.540 C2 C1 F3 109.967
C2 C1 H5 109.853 C2 C1 H6 110.540
F3 C1 H5 108.336 F3 C1 H6 108.121
F4 C2 H7 108.336 F4 C2 H8 108.121
H5 C1 H6 109.977 H7 C2 H8 109.977
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability