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

using model chemistry: ROMP2/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H anti 1Ag
Energy calculated at ROMP2/Def2TZVPP
 hartrees
Energy at 0K-277.888124
Energy at 298.15K 
HF Energy-277.049234
Nuclear repulsion energy125.928854
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 ROMP2/Def2TZVPP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 3116 3116        
2 Ag 1534 1534        
3 Ag 1469 1469        
4 Ag 1118 1118        
5 Ag 1090 1090        
6 Ag 464 464        
7 Au 3197 3197        
8 Au 1255 1255        
9 Au 821 821        
10 Au 120 120        
11 Bg 3172 3172        
12 Bg 1322 1322        
13 Bg 1192 1192        
14 Bu 3122 3122        
15 Bu 1545 1545        
16 Bu 1379 1379        
17 Bu 1101 1101        
18 Bu 280 280        

Unscaled Zero Point Vibrational Energy (zpe) 13647.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13647.4 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 ROMP2/Def2TZVPP
ABC
1.07490 0.12961 0.12095

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/Def2TZVPP

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.424 0.626 0.000
C2 -0.424 -0.626 0.000
F3 -0.424 1.721 0.000
F4 0.424 -1.721 0.000
H5 1.049 0.668 0.889
H6 1.049 0.668 -0.889
H7 -1.049 -0.668 0.889
H8 -1.049 -0.668 -0.889

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6 H7 H8
C11.51161.38582.34701.08731.08732.15262.1526
C21.51162.34701.38582.15262.15261.08731.0873
F31.38582.34703.54582.01772.01772.62472.6247
F42.34701.38583.54582.62472.62472.01772.0177
H51.08732.15262.01772.62471.77702.48773.0572
H61.08732.15262.01772.62471.77703.05722.4877
H72.15261.08732.62472.01772.48773.05721.7770
H82.15261.08732.62472.01773.05722.48771.7770

picture of 1,2-difluoroethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 108.119 C1 C2 H7 110.786
C1 C2 H8 110.786 C2 C1 F3 108.119
C2 C1 H5 110.786 C2 C1 H6 110.786
F3 C1 H5 108.740 F3 C1 H6 108.740
F4 C2 H7 108.740 F4 C2 H8 108.740
H5 C1 H6 109.608 H7 C2 H8 109.608
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.209      
2 C 0.209      
3 F -0.310      
4 F -0.310      
5 H 0.051      
6 H 0.051      
7 H 0.051      
8 H 0.051      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 88.006
(<r2>)1/2 9.381