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 |
A1 |
3079 |
2975 |
28.65 |
118.84 |
0.01 |
0.01 |
2 |
A1 |
1405 |
1358 |
16.90 |
2.67 |
0.58 |
0.73 |
3 |
A1 |
707 |
683 |
30.71 |
15.45 |
0.33 |
0.49 |
4 |
E |
3177 |
3070 |
9.53 |
62.06 |
0.75 |
0.86 |
4 |
E |
3177 |
3070 |
9.53 |
62.06 |
0.75 |
0.86 |
5 |
E |
1497 |
1447 |
6.57 |
12.58 |
0.75 |
0.86 |
5 |
E |
1497 |
1447 |
6.57 |
12.58 |
0.75 |
0.86 |
6 |
E |
1043 |
1008 |
7.21 |
5.69 |
0.75 |
0.86 |
6 |
E |
1043 |
1008 |
7.21 |
5.69 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8312.7 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 8032.5 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 B3LYP/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.661 |
|
|
|
2 |
Cl |
-0.110 |
|
|
|
3 |
H |
0.257 |
|
|
|
4 |
H |
0.257 |
|
|
|
5 |
H |
0.257 |
|
|
|
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 |
-2.145 |
2.145 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
0.005 |
-0.007 |
-2.190 |
2.190 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.282 |
0.000 |
0.000 |
y |
0.000 |
-20.282 |
0.000 |
z |
0.000 |
0.000 |
-18.502 |
|
Traceless |
| x | y | z |
x |
-0.890 |
0.000 |
0.000 |
y |
0.000 |
-0.890 |
0.000 |
z |
0.000 |
0.000 |
1.780 |
|
Polar |
3z2-r2 | 3.560 |
x2-y2 | 0.000 |
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 |
2.384 |
0.000 |
0.000 |
y |
0.000 |
2.384 |
0.000 |
z |
0.000 |
0.000 |
4.509 |
<r2> (average value of r
2) Å
2
<r2> |
37.422 |
(<r2>)1/2 |
6.117 |