Vibrational Frequencies calculated at B3LYP/6-311G*
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' |
3241 |
3132 |
6.34 |
|
|
|
2 |
A' |
3211 |
3103 |
5.21 |
|
|
|
3 |
A' |
3149 |
3043 |
0.55 |
|
|
|
4 |
A' |
1673 |
1617 |
57.90 |
|
|
|
5 |
A' |
1413 |
1366 |
9.37 |
|
|
|
6 |
A' |
1316 |
1272 |
11.89 |
|
|
|
7 |
A' |
1050 |
1014 |
20.58 |
|
|
|
8 |
A' |
698 |
675 |
48.82 |
|
|
|
9 |
A' |
401 |
388 |
0.13 |
|
|
|
10 |
A" |
975 |
942 |
45.47 |
|
|
|
11 |
A" |
914 |
884 |
35.88 |
|
|
|
12 |
A" |
631 |
610 |
16.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9336.3 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 9021.6 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 B3LYP/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.282 |
|
|
-0.100 |
2 |
C |
-0.378 |
|
|
-0.374 |
3 |
Cl |
-0.056 |
|
|
-0.095 |
4 |
H |
0.259 |
|
|
0.183 |
5 |
H |
0.233 |
|
|
0.206 |
6 |
H |
0.223 |
|
|
0.180 |
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.718 |
1.501 |
0.000 |
1.664 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
0.694 |
1.558 |
0.000 |
1.706 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.677 |
-0.120 |
0.000 |
y |
-0.120 |
-23.269 |
0.000 |
z |
0.000 |
0.000 |
-27.501 |
|
Traceless |
| x | y | z |
x |
1.708 |
-0.120 |
0.000 |
y |
-0.120 |
2.320 |
0.000 |
z |
0.000 |
0.000 |
-4.028 |
|
Polar |
3z2-r2 | -8.057 |
x2-y2 | -0.408 |
xy | -0.120 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.877 |
1.621 |
0.001 |
y |
1.621 |
5.816 |
-0.003 |
z |
0.001 |
-0.003 |
2.285 |
<r2> (average value of r
2) Å
2
<r2> |
69.403 |
(<r2>)1/2 |
8.331 |