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All results from a given calculation for CHFCHClz ((Z)-1-Chloro-2-fluoroethene)

using model chemistry: M06-2X/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at M06-2X/6-311G*
 hartrees
Energy at 0K-637.391638
Energy at 298.15K-637.393930
HF Energy-637.391638
Nuclear repulsion energy145.688854
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 M06-2X/6-311G*
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' 3274 3274 6.68      
2 A' 3250 3250 5.85      
3 A' 1767 1767 64.88      
4 A' 1379 1379 27.29      
5 A' 1280 1280 39.56      
6 A' 1110 1110 98.21      
7 A' 822 822 19.10      
8 A' 671 671 24.38      
9 A' 198 198 1.65      
10 A" 938 938 0.05      
11 A" 790 790 53.57      
12 A" 461 461 11.11      

Unscaled Zero Point Vibrational Energy (zpe) 7970.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7970.2 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 M06-2X/6-311G*
ABC
0.55123 0.12478 0.10175

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.871 0.000
C2 1.244 0.427 0.000
Cl3 -1.370 -0.177 0.000
F4 1.550 -0.866 0.000
H5 -0.220 1.927 0.000
H6 2.108 1.078 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 F4 H5 H6
C11.32031.72482.32761.07922.1186
C21.32032.68271.32902.09581.0826
Cl31.72482.68273.00022.39793.6982
F42.32761.32903.00023.30672.0231
H51.07922.09582.39793.30672.4784
H62.11861.08263.69822.02312.4784

picture of (Z)-1-Chloro-2-fluoroethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 122.945 C1 C2 H6 123.396
C2 C1 Cl3 122.980 C2 C1 H5 121.393
Cl3 C1 H5 115.627 F4 C2 H6 113.659
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.423      
2 C 0.114      
3 Cl -0.006      
4 F -0.207      
5 H 0.284      
6 H 0.240      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.089 2.137 0.000 2.398
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.366 2.506 0.000
y 2.506 -27.426 0.000
z 0.000 0.000 -30.932
Traceless
 xyz
x 0.813 2.506 0.000
y 2.506 2.223 0.000
z 0.000 0.000 -3.036
Polar
3z2-r2-6.071
x2-y2-0.940
xy2.506
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.936 0.548 0.000
y 0.548 4.349 0.000
z 0.000 0.000 2.343


<r2> (average value of r2) Å2
<r2> 103.165
(<r2>)1/2 10.157