Vibrational Frequencies calculated at B1B95/STO-3G
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' |
3681 |
3250 |
32.74 |
|
|
|
2 |
A' |
1031 |
910 |
31.68 |
|
|
|
3 |
A' |
672 |
593 |
4.13 |
|
|
|
4 |
A' |
592 |
523 |
13.65 |
|
|
|
5 |
A' |
457 |
403 |
11.12 |
|
|
|
6 |
A' |
199 |
175 |
2.13 |
|
|
|
7 |
A' |
188 |
166 |
5.08 |
|
|
|
8 |
A' |
155 |
137 |
0.48 |
|
|
|
9 |
A" |
672 |
593 |
5.26 |
|
|
|
10 |
A" |
201 |
178 |
9.07 |
|
|
|
11 |
A" |
155 |
137 |
1.99 |
|
|
|
12 |
A" |
85i |
75i |
39.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3958.4 cm
-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 3495.3 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/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
0.441 |
|
|
|
2 |
O |
-0.136 |
|
|
|
3 |
O |
-0.170 |
|
|
|
4 |
O |
-0.149 |
|
|
|
5 |
O |
-0.149 |
|
|
|
6 |
H |
0.162 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.836 |
-1.077 |
0.000 |
1.363 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.431 |
-2.466 |
0.000 |
y |
-2.466 |
-30.852 |
0.000 |
z |
0.000 |
0.000 |
-32.367 |
|
Traceless |
| x | y | z |
x |
2.179 |
-2.466 |
0.000 |
y |
-2.466 |
0.047 |
0.000 |
z |
0.000 |
0.000 |
-2.225 |
|
Polar |
3z2-r2 | -4.450 |
x2-y2 | 1.421 |
xy | -2.466 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.824 |
-0.491 |
0.000 |
y |
-0.491 |
4.446 |
0.000 |
z |
0.000 |
0.000 |
3.826 |
<r2> (average value of r
2) Å
2
<r2> |
134.140 |
(<r2>)1/2 |
11.582 |