Vibrational Frequencies calculated at B3LYP/6-311+G(3df,2p)
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3114 |
3011 |
5.00 |
92.02 |
0.05 |
0.10 |
2 |
A1 |
1465 |
1417 |
0.13 |
6.82 |
0.66 |
0.80 |
3 |
A1 |
704 |
681 |
10.87 |
16.24 |
0.07 |
0.13 |
4 |
A1 |
282 |
272 |
0.36 |
4.13 |
0.40 |
0.58 |
5 |
A2 |
1175 |
1137 |
0.00 |
1.84 |
0.75 |
0.86 |
6 |
B1 |
3191 |
3085 |
0.35 |
48.78 |
0.75 |
0.86 |
7 |
B1 |
902 |
872 |
1.29 |
0.54 |
0.75 |
0.86 |
8 |
B2 |
1289 |
1246 |
38.09 |
0.03 |
0.75 |
0.86 |
9 |
B2 |
723 |
699 |
149.00 |
3.40 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6421.6 cm
-1
Scaled (by 0.967) Zero Point Vibrational Energy (zpe) 6209.7 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/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.279 |
|
|
|
2 |
H |
0.234 |
|
|
|
3 |
H |
0.234 |
|
|
|
4 |
Cl |
-0.094 |
|
|
|
5 |
Cl |
-0.094 |
|
|
|
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 |
1.634 |
1.634 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.725 |
0.000 |
0.000 |
y |
0.000 |
-34.062 |
0.000 |
z |
0.000 |
0.000 |
-30.047 |
|
Traceless |
| x | y | z |
x |
0.330 |
0.000 |
0.000 |
y |
0.000 |
-3.176 |
0.000 |
z |
0.000 |
0.000 |
2.847 |
|
Polar |
3z2-r2 | 5.693 |
x2-y2 | 2.337 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.124 |
0.000 |
0.000 |
y |
0.000 |
8.179 |
0.000 |
z |
0.000 |
0.000 |
5.719 |
<r2> (average value of r
2) Å
2
<r2> |
105.355 |
(<r2>)1/2 |
10.264 |