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

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

Conformer 2 (C2 gauche)

Jump to S1C1
Energy calculated at CCSD(T)=FULL/Sadlej_pVTZ
 hartrees
Energy at 0K-277.802196
Energy at 298.15K 
HF Energy-277.013261
Nuclear repulsion energy127.187478
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)=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 3088 3088        
2 A 3030 3030        
3 A 1465 1465        
4 A 1426 1426        
5 A 1284 1284        
6 A 1129 1129        
7 A 1110 1110        
8 A 877 877        
9 A 323 323        
10 A 152 152        
11 B 3101 3101        
12 B 3021 3021        
13 B 1459 1459        
14 B 1376 1376        
15 B 1244 1244        
16 B 1078 1078        
17 B 900 900        
18 B 492 492        

Unscaled Zero Point Vibrational Energy (zpe) 13277.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13277.0 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)=FULL/Sadlej_pVTZ
ABC
0.56708 0.16727 0.14609

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.271 0.704 0.516
C2 -0.271 -0.704 0.516
F3 -0.271 1.420 -0.551
F4 0.271 -1.420 -0.551
H5 -0.010 1.215 1.458
H6 1.372 0.696 0.404
H7 0.010 -1.215 1.458
H8 -1.372 -0.696 0.404

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6 H7 H8
C11.50941.39362.37681.10751.10662.15382.1614
C21.50942.37681.39362.15382.16141.10751.1066
F31.39362.37682.89062.03542.03263.32462.5690
F42.37681.39362.89063.32462.56902.03542.0326
H51.10752.15382.03543.32461.81362.43002.5722
H61.10662.16142.03262.56901.81362.57223.0763
H72.15381.10753.32462.03542.43002.57221.8136
H82.16141.10662.56902.03262.57223.07631.8136

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 109.860 C1 C2 H7 109.833
C1 C2 H8 110.482 C2 C1 F3 109.860
C2 C1 H5 109.833 C2 C1 H6 110.482
F3 C1 H5 108.398 F3 C1 H6 108.227
F4 C2 H7 108.398 F4 C2 H8 108.227
H5 C1 H6 109.998 H7 C2 H8 109.998
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability