Vibrational Frequencies calculated at HF/cc-pV(T+d)Z
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' |
4043 |
3680 |
207.69 |
|
|
|
2 |
A' |
1493 |
1359 |
347.84 |
|
|
|
3 |
A' |
1361 |
1239 |
116.26 |
|
|
|
4 |
A' |
1218 |
1109 |
118.53 |
|
|
|
5 |
A' |
923 |
840 |
220.09 |
|
|
|
6 |
A' |
692 |
630 |
18.94 |
|
|
|
7 |
A' |
671 |
610 |
43.77 |
|
|
|
8 |
A' |
489 |
445 |
5.06 |
|
|
|
9 |
A" |
1427 |
1299 |
394.20 |
|
|
|
10 |
A" |
691 |
629 |
50.38 |
|
|
|
11 |
A" |
507 |
462 |
13.85 |
|
|
|
12 |
A" |
228 |
208 |
105.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6870.8 cm
-1
Scaled (by 0.9103) Zero Point Vibrational Energy (zpe) 6254.5 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 HF/cc-pV(T+d)Z
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
1.377 |
|
|
|
2 |
O |
-0.432 |
|
|
|
3 |
O |
-0.285 |
|
|
|
4 |
O |
-0.453 |
|
|
|
5 |
O |
-0.453 |
|
|
|
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 |
|
2.503 |
-1.483 |
0.000 |
2.909 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.364 |
-3.516 |
0.000 |
y |
-3.516 |
-35.116 |
0.000 |
z |
0.000 |
0.000 |
-37.065 |
|
Traceless |
| x | y | z |
x |
5.726 |
-3.516 |
0.000 |
y |
-3.516 |
-1.401 |
0.000 |
z |
0.000 |
0.000 |
-4.325 |
|
Polar |
3z2-r2 | -8.649 |
x2-y2 | 4.752 |
xy | -3.516 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.755 |
-0.140 |
0.000 |
y |
-0.140 |
3.865 |
0.000 |
z |
0.000 |
0.000 |
3.640 |
<r2> (average value of r
2) Å
2
<r2> |
89.755 |
(<r2>)1/2 |
9.474 |