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

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

Conformer 2 (C2 gauche)

Jump to S1C1
Energy calculated at QCISD(T)=FULL/Sadlej_pVTZ
 hartrees
Energy at 0K-277.803335
Energy at 298.15K 
HF Energy-277.013183
Nuclear repulsion energy127.132755
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 QCISD(T)=FULL/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 3089 3089        
2 A 3030 3030        
3 A 1464 1464        
4 A 1424 1424        
5 A 1282 1282        
6 A 1126 1126        
7 A 1107 1107        
8 A 874 874        
9 A 322 322        
10 A 152 152        
11 B 3102 3102        
12 B 3021 3021        
13 B 1458 1458        
14 B 1374 1374        
15 B 1242 1242        
16 B 1074 1074        
17 B 897 897        
18 B 491 491        

Unscaled Zero Point Vibrational Energy (zpe) 13265.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13265.2 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 QCISD(T)=FULL/Sadlej_pVTZ
ABC
0.56615 0.16722 0.14597

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/Sadlej_pVTZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.271 0.705 0.517
C2 -0.271 -0.705 0.517
F3 -0.271 1.420 -0.551
F4 0.271 -1.420 -0.551
H5 -0.011 1.217 1.458
H6 1.371 0.698 0.405
H7 0.011 -1.217 1.458
H8 -1.371 -0.698 0.405

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6 H7 H8
C11.50981.39462.37801.10741.10642.15492.1622
C21.50982.37801.39462.15492.16221.10741.1064
F31.39462.37802.89082.03572.03253.32652.5709
F42.37801.39462.89083.32652.57092.03572.0325
H51.10742.15492.03573.32651.81362.43312.5734
H61.10642.16222.03252.57091.81362.57343.0771
H72.15491.10743.32652.03572.43312.57341.8136
H82.16221.10642.57092.03252.57343.07711.8136

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 109.855 C1 C2 H7 109.889
C1 C2 H8 110.521 C2 C1 F3 109.855
C2 C1 H5 109.889 C2 C1 H6 110.521
F3 C1 H5 108.358 F3 C1 H6 108.164
F4 C2 H7 108.358 F4 C2 H8 108.164
H5 C1 H6 110.007 H7 C2 H8 110.007
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability