Vibrational Frequencies calculated at HF/cc-pVTZ
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' |
4037 |
3674 |
210.34 |
|
|
|
2 |
A' |
1460 |
1329 |
286.96 |
|
|
|
3 |
A' |
1345 |
1224 |
138.89 |
|
|
|
4 |
A' |
1171 |
1066 |
124.41 |
|
|
|
5 |
A' |
907 |
825 |
200.92 |
|
|
|
6 |
A' |
668 |
608 |
20.06 |
|
|
|
7 |
A' |
648 |
590 |
44.23 |
|
|
|
8 |
A' |
473 |
431 |
4.82 |
|
|
|
9 |
A" |
1380 |
1256 |
360.98 |
|
|
|
10 |
A" |
668 |
608 |
50.43 |
|
|
|
11 |
A" |
492 |
448 |
13.81 |
|
|
|
12 |
A" |
212 |
193 |
103.62 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6731.1 cm
-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 6126.0 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/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
1.406 |
|
|
|
2 |
O |
-0.440 |
|
|
|
3 |
O |
-0.290 |
|
|
|
4 |
O |
-0.461 |
|
|
|
5 |
O |
-0.461 |
|
|
|
6 |
H |
0.247 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.543 |
-1.487 |
0.000 |
2.946 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.529 |
-3.530 |
0.000 |
y |
-3.530 |
-35.361 |
0.000 |
z |
0.000 |
0.000 |
-37.329 |
|
Traceless |
| x | y | z |
x |
5.816 |
-3.530 |
0.000 |
y |
-3.530 |
-1.433 |
0.000 |
z |
0.000 |
0.000 |
-4.383 |
|
Polar |
3z2-r2 | -8.767 |
x2-y2 | 4.832 |
xy | -3.530 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.849 |
-0.141 |
0.000 |
y |
-0.141 |
3.937 |
0.000 |
z |
0.000 |
0.000 |
3.708 |
<r2> (average value of r
2) Å
2
<r2> |
91.144 |
(<r2>)1/2 |
9.547 |