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

using model chemistry: BLYP/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at BLYP/3-21G*
 hartrees
Energy at 0K-275.484504
Energy at 298.15K-275.486844
Nuclear repulsion energy110.513937
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 BLYP/3-21G*
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 3156 3135 17.17      
2 A1 1706 1695 26.72      
3 A1 1306 1297 7.82      
4 A1 968 962 39.68      
5 A1 224 222 1.93      
6 A2 885 879 0.00      
7 A2 494 491 0.00      
8 B1 795 790 37.90      
9 B2 3127 3107 0.28      
10 B2 1416 1406 8.63      
11 B2 1104 1097 75.17      
12 B2 735 730 17.32      

Unscaled Zero Point Vibrational Energy (zpe) 7956.9 cm-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 7905.2 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 BLYP/3-21G*
ABC
0.69253 0.17974 0.14270

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.668 0.582
C2 0.000 -0.668 0.582
F3 0.000 1.452 -0.557
F4 0.000 -1.452 -0.557
H5 0.000 1.218 1.523
H6 0.000 -1.218 1.523

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C11.33601.38302.40671.08972.1076
C21.33602.40671.38302.10761.0897
F31.38302.40672.90372.09333.3845
F42.40671.38302.90373.38452.0933
H51.08972.10762.09333.38452.4359
H62.10761.08973.38452.09332.4359

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 124.524 C1 C2 H6 120.308
C2 C1 F3 124.524 C2 C1 H5 120.308
F3 C1 H5 115.168 F4 C2 H6 115.168
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.039      
2 C 0.039      
3 F -0.228      
4 F -0.228      
5 H 0.189      
6 H 0.189      


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 2.022 2.022
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.040 0.000 0.000
y 0.000 -22.123 0.000
z 0.000 0.000 -19.407
Traceless
 xyz
x -1.275 0.000 0.000
y 0.000 -1.399 0.000
z 0.000 0.000 2.674
Polar
3z2-r25.347
x2-y20.083
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.102 0.000 0.000
y 0.000 4.449 0.000
z 0.000 0.000 3.051


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