Vibrational Frequencies calculated at B3LYPultrafine/6-31+G**
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 |
3133 |
3016 |
7.09 |
93.71 |
0.08 |
0.16 |
2 |
A1 |
1467 |
1412 |
0.00 |
10.13 |
0.73 |
0.84 |
3 |
A1 |
700 |
674 |
13.69 |
16.91 |
0.09 |
0.16 |
4 |
A1 |
282 |
272 |
0.53 |
6.20 |
0.53 |
0.69 |
5 |
A2 |
1182 |
1138 |
0.00 |
9.13 |
0.75 |
0.86 |
6 |
B1 |
3215 |
3095 |
0.01 |
61.11 |
0.75 |
0.86 |
7 |
B1 |
906 |
872 |
1.78 |
2.12 |
0.75 |
0.86 |
8 |
B2 |
1307 |
1258 |
57.93 |
4.11 |
0.75 |
0.86 |
9 |
B2 |
723 |
696 |
169.64 |
5.30 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6457.3 cm
-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 6216.5 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.488 |
|
|
|
2 |
H |
0.233 |
|
|
|
3 |
H |
0.233 |
|
|
|
4 |
Cl |
0.011 |
|
|
|
5 |
Cl |
0.011 |
|
|
|
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 |
1.884 |
1.884 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.708 |
0.000 |
0.000 |
y |
0.000 |
-34.656 |
0.000 |
z |
0.000 |
0.000 |
-30.050 |
|
Traceless |
| x | y | z |
x |
0.644 |
0.000 |
0.000 |
y |
0.000 |
-3.777 |
0.000 |
z |
0.000 |
0.000 |
3.132 |
|
Polar |
3z2-r2 | 6.264 |
x2-y2 | 2.947 |
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 |
3.947 |
0.000 |
0.000 |
y |
0.000 |
7.160 |
0.000 |
z |
0.000 |
0.000 |
4.622 |
<r2> (average value of r
2) Å
2
<r2> |
106.787 |
(<r2>)1/2 |
10.334 |