Vibrational Frequencies calculated at B3LYPultrafine/6-31G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3255 |
3119 |
8.44 |
|
|
|
2 |
A' |
3237 |
3101 |
6.27 |
|
|
|
3 |
A' |
1727 |
1654 |
23.86 |
|
|
|
4 |
A' |
1340 |
1284 |
0.05 |
|
|
|
5 |
A' |
1254 |
1202 |
4.07 |
|
|
|
6 |
A' |
1172 |
1123 |
165.22 |
|
|
|
7 |
A' |
875 |
838 |
57.94 |
|
|
|
8 |
A' |
449 |
430 |
1.72 |
|
|
|
9 |
A' |
272 |
261 |
5.81 |
|
|
|
10 |
A" |
934 |
895 |
48.49 |
|
|
|
11 |
A" |
797 |
763 |
15.10 |
|
|
|
12 |
A" |
273 |
262 |
1.55 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7792.6 cm
-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 7465.3 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.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.302 |
|
|
|
2 |
C |
0.205 |
|
|
|
3 |
Cl |
-0.009 |
|
|
|
4 |
F |
-0.260 |
|
|
|
5 |
H |
0.202 |
|
|
|
6 |
H |
0.165 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.336 |
-0.130 |
0.000 |
0.360 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.199 |
-0.925 |
0.000 |
y |
-0.925 |
-26.100 |
0.000 |
z |
0.000 |
0.000 |
-30.014 |
|
Traceless |
| x | y | z |
x |
-4.142 |
-0.925 |
0.000 |
y |
-0.925 |
5.007 |
0.000 |
z |
0.000 |
0.000 |
-0.865 |
|
Polar |
3z2-r2 | -1.731 |
x2-y2 | -6.099 |
xy | -0.925 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.031 |
-0.299 |
0.000 |
y |
-0.299 |
4.135 |
0.000 |
z |
0.000 |
0.000 |
2.191 |
<r2> (average value of r
2) Å
2
<r2> |
125.721 |
(<r2>)1/2 |
11.213 |