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

using model chemistry: B1B95/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B1B95/6-311G*
 hartrees
Energy at 0K-637.470283
Energy at 298.15K-637.472553
HF Energy-637.470283
Nuclear repulsion energy145.761583
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 B1B95/6-311G*
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' 3271 3135 10.27      
2 A' 3237 3103 3.87      
3 A' 1756 1684 65.61      
4 A' 1371 1314 27.12      
5 A' 1274 1222 39.40      
6 A' 1102 1056 100.99      
7 A' 828 794 20.63      
8 A' 670 643 24.05      
9 A' 195 187 1.38      
10 A" 897 860 0.04      
11 A" 759 728 52.02      
12 A" 465 446 11.17      

Unscaled Zero Point Vibrational Energy (zpe) 7912.5 cm-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 7584.9 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 B1B95/6-311G*
ABC
0.55795 0.12399 0.10145

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.864 0.000
C2 1.243 0.419 0.000
Cl3 -1.374 -0.168 0.000
F4 1.557 -0.870 0.000
H5 -0.212 1.921 0.000
H6 2.104 1.073 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 F4 H5 H6
C11.32011.71802.33011.07832.1146
C21.32012.68181.32652.09151.0815
Cl31.71802.68183.01372.38973.6928
F42.33011.32653.01373.30442.0186
H51.07832.09152.38973.30442.4671
H62.11461.08153.69282.01862.4671

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 123.381 C1 C2 H6 123.093
C2 C1 Cl3 123.410 C2 C1 H5 121.064
Cl3 C1 H5 115.526 F4 C2 H6 113.526
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.401      
2 C 0.105      
3 Cl -0.014      
4 F -0.192      
5 H 0.274      
6 H 0.228      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.052 2.039 0.000 2.295
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.166 2.418 0.000
y 2.418 -27.223 0.000
z 0.000 0.000 -30.646
Traceless
 xyz
x 0.768 2.418 0.000
y 2.418 2.183 0.000
z 0.000 0.000 -2.951
Polar
3z2-r2-5.902
x2-y2-0.944
xy2.418
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.941 0.513 0.000
y 0.513 4.355 0.000
z 0.000 0.000 2.347


<r2> (average value of r2) Å2
<r2> 103.217
(<r2>)1/2 10.160