Vibrational Frequencies calculated at HF/LANL2DZ
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' |
3932 |
3538 |
177.64 |
|
|
|
2 |
A' |
1395 |
1255 |
26.64 |
|
|
|
3 |
A' |
732 |
659 |
12.06 |
|
|
|
4 |
A' |
165 |
149 |
24.92 |
|
|
|
5 |
A' |
124 |
112 |
5.78 |
|
|
|
6 |
A' |
88 |
79 |
4.24 |
|
|
|
7 |
A' |
69 |
62 |
0.86 |
|
|
|
8 |
A' |
51 |
46 |
1.63 |
|
|
|
9 |
A" |
178 |
161 |
158.65 |
|
|
|
10 |
A" |
160 |
144 |
10.07 |
|
|
|
11 |
A" |
32 |
29 |
0.88 |
|
|
|
12 |
A" |
90i |
81i |
114.78 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3417.4 cm
-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 3075.3 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 HF/LANL2DZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
0.314 |
|
|
|
2 |
O |
-0.038 |
|
|
|
3 |
O |
-0.510 |
|
|
|
4 |
O |
-0.113 |
|
|
|
5 |
O |
-0.113 |
|
|
|
6 |
H |
0.460 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.390 |
-1.590 |
0.000 |
2.112 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.701 |
-5.022 |
0.000 |
y |
-5.022 |
-32.016 |
0.000 |
z |
0.000 |
0.000 |
-36.140 |
|
Traceless |
| x | y | z |
x |
1.377 |
-5.022 |
0.000 |
y |
-5.022 |
2.405 |
0.000 |
z |
0.000 |
0.000 |
-3.781 |
|
Polar |
3z2-r2 | -7.562 |
x2-y2 | -0.685 |
xy | -5.022 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.878 |
-0.022 |
0.000 |
y |
-0.022 |
3.998 |
0.000 |
z |
0.000 |
0.000 |
3.641 |
<r2> (average value of r
2) Å
2
<r2> |
180.929 |
(<r2>)1/2 |
13.451 |