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All results from a given calculation for C2H2F2 (Ethene, 1,2-difluoro-, (Z)-)

using model chemistry: PBEPBE/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBEPBE/6-31+G**
 hartrees
Energy at 0K-276.783340
Energy at 298.15K-276.785628
Nuclear repulsion energy112.380853
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 PBEPBE/6-31+G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3184 3148 6.71      
2 A1 1709 1690 62.02      
3 A1 1240 1226 39.32      
4 A1 988 977 63.03      
5 A1 223 221 1.71      
6 A2 798 789 0.00      
7 A2 485 479 0.00      
8 B1 737 729 58.11      
9 B2 3162 3126 4.71      
10 B2 1339 1324 31.04      
11 B2 1107 1094 129.54      
12 B2 744 736 27.30      

Unscaled Zero Point Vibrational Energy (zpe) 7858.8 cm-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 7769.2 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 PBEPBE/6-31+G**
ABC
0.69523 0.19083 0.14973

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.670 0.585
C2 0.000 -0.670 0.585
F3 0.000 1.399 -0.556
F4 0.000 -1.399 -0.556
H5 0.000 1.265 1.500
H6 0.000 -1.265 1.500

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C11.33911.35442.36241.09182.1400
C21.33912.36241.35442.14001.0918
F31.35442.36242.79782.06083.3652
F42.36241.35442.79783.36522.0608
H51.09182.14002.06083.36522.5298
H62.14001.09183.36522.06082.5298

picture of Ethene, 1,2-difluoro-, (Z)- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 122.582 C1 C2 H6 123.047
C2 C1 F3 122.582 C2 C1 H5 123.047
F3 C1 H5 114.370 F4 C2 H6 114.370
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.084      
2 C 0.084      
3 F -0.250      
4 F -0.250      
5 H 0.166      
6 H 0.166      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 2.422 2.422
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.030 0.000 0.000
y 0.000 -22.478 0.000
z 0.000 0.000 -20.080
Traceless
 xyz
x -1.751 0.000 0.000
y 0.000 -0.923 0.000
z 0.000 0.000 2.675
Polar
3z2-r25.350
x2-y2-0.552
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.839 0.000 0.000
y 0.000 5.403 0.000
z 0.000 0.000 3.838


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000