Vibrational Frequencies calculated at B3LYPultrafine/aug-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' |
3107 |
3006 |
7.99 |
|
|
|
2 |
A' |
3016 |
2918 |
33.37 |
|
|
|
3 |
A' |
1506 |
1457 |
11.08 |
|
|
|
4 |
A' |
1453 |
1406 |
2.75 |
|
|
|
5 |
A' |
1193 |
1154 |
12.65 |
|
|
|
6 |
A' |
1000 |
968 |
41.30 |
|
|
|
7 |
A' |
678 |
656 |
4.19 |
|
|
|
8 |
A' |
365 |
353 |
3.31 |
|
|
|
9 |
A" |
3086 |
2986 |
27.33 |
|
|
|
10 |
A" |
1464 |
1416 |
9.20 |
|
|
|
11 |
A" |
1168 |
1130 |
1.33 |
|
|
|
12 |
A" |
244 |
236 |
2.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9139.7 cm
-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 8842.6 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 B3LYPultrafine/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.454 |
|
|
|
2 |
Cl |
0.075 |
|
|
|
3 |
C |
-0.414 |
|
|
|
4 |
H |
0.268 |
|
|
|
5 |
H |
0.263 |
|
|
|
6 |
H |
0.263 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.836 |
-0.017 |
0.000 |
1.836 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.756 |
2.044 |
0.000 |
y |
2.044 |
-24.799 |
0.000 |
z |
0.000 |
0.000 |
-25.542 |
|
Traceless |
| x | y | z |
x |
2.415 |
2.044 |
0.000 |
y |
2.044 |
-0.650 |
0.000 |
z |
0.000 |
0.000 |
-1.765 |
|
Polar |
3z2-r2 | -3.529 |
x2-y2 | 2.043 |
xy | 2.044 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.088 |
1.158 |
0.000 |
y |
1.158 |
5.598 |
0.000 |
z |
0.000 |
0.000 |
4.443 |
<r2> (average value of r
2) Å
2
<r2> |
68.044 |
(<r2>)1/2 |
8.249 |