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

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

Conformer 2 (C2 gauche)

Jump to S1C1
Energy calculated at CCSD(T)/Sadlej_pVTZ
 hartrees
Energy at 0K-277.739756
Energy at 298.15K 
HF Energy-277.013038
Nuclear repulsion energy127.027797
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 CCSD(T)/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 3082 3082        
2 A 3024 3024        
3 A 1461 1461        
4 A 1422 1422        
5 A 1283 1283        
6 A 1124 1124        
7 A 1107 1107        
8 A 873 873        
9 A 317 317        
10 A 145 145        
11 B 3096 3096        
12 B 3015 3015        
13 B 1460 1460        
14 B 1373 1373        
15 B 1241 1241        
16 B 1075 1075        
17 B 897 897        
18 B 489 489        

Unscaled Zero Point Vibrational Energy (zpe) 13240.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13240.2 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 CCSD(T)/Sadlej_pVTZ
ABC
0.56638 0.16668 0.14560

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.271 0.706 0.516
C2 -0.271 -0.706 0.516
F3 -0.271 1.422 -0.551
F4 0.271 -1.422 -0.551
H5 -0.012 1.216 1.458
H6 1.372 0.699 0.405
H7 0.012 -1.216 1.458
H8 -1.372 -0.699 0.405

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6 H7 H8
C11.51131.39502.38061.10841.10732.15612.1647
C21.51132.38061.39502.15612.16471.10841.1073
F31.39502.38062.89602.03652.03393.32882.5749
F42.38061.39502.89603.32882.57492.03652.0339
H51.10842.15612.03653.32881.81452.43302.5752
H61.10732.16472.03392.57491.81452.57523.0807
H72.15611.10843.32882.03652.43302.57521.8145
H82.16471.10732.57492.03392.57523.08071.8145

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 109.927 C1 C2 H7 109.824
C1 C2 H8 110.563 C2 C1 F3 109.927
C2 C1 H5 109.824 C2 C1 H6 110.563
F3 C1 H5 108.335 F3 C1 H6 108.190
F4 C2 H7 108.335 F4 C2 H8 108.190
H5 C1 H6 109.956 H7 C2 H8 109.956
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability