Vibrational Frequencies calculated at B1B95/6-311G*
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 |
3103 |
2974 |
29.35 |
119.75 |
0.00 |
0.01 |
2 |
A1 |
1413 |
1354 |
14.59 |
3.52 |
0.57 |
0.72 |
3 |
A1 |
748 |
717 |
29.81 |
13.59 |
0.32 |
0.49 |
4 |
E |
3207 |
3074 |
8.83 |
61.73 |
0.75 |
0.86 |
4 |
E |
3207 |
3074 |
8.83 |
61.73 |
0.75 |
0.86 |
5 |
E |
1500 |
1438 |
6.65 |
12.75 |
0.75 |
0.86 |
5 |
E |
1500 |
1438 |
6.65 |
12.75 |
0.75 |
0.86 |
6 |
E |
1052 |
1008 |
7.58 |
5.35 |
0.75 |
0.86 |
6 |
E |
1052 |
1008 |
7.58 |
5.35 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8390.2 cm
-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 8042.8 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 B1B95/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.700 |
|
|
|
2 |
Cl |
-0.100 |
|
|
|
3 |
H |
0.267 |
|
|
|
4 |
H |
0.267 |
|
|
|
5 |
H |
0.267 |
|
|
|
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 |
-2.098 |
2.098 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.066 |
0.000 |
0.000 |
y |
0.000 |
-20.066 |
0.000 |
z |
0.000 |
0.000 |
-18.342 |
|
Traceless |
| x | y | z |
x |
-0.862 |
0.000 |
0.000 |
y |
0.000 |
-0.862 |
0.000 |
z |
0.000 |
0.000 |
1.724 |
|
Polar |
3z2-r2 | 3.448 |
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 |
2.368 |
0.000 |
0.000 |
y |
0.000 |
2.368 |
0.000 |
z |
0.000 |
0.000 |
4.381 |
<r2> (average value of r
2) Å
2
<r2> |
36.758 |
(<r2>)1/2 |
6.063 |