Vibrational Frequencies calculated at B3LYP/6-31+G**
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' |
3130 |
3018 |
9.30 |
|
|
|
2 |
A' |
3029 |
2921 |
34.96 |
|
|
|
3 |
A' |
1510 |
1456 |
12.58 |
|
|
|
4 |
A' |
1454 |
1402 |
2.87 |
|
|
|
5 |
A' |
1191 |
1148 |
15.55 |
|
|
|
6 |
A' |
1003 |
967 |
36.70 |
|
|
|
7 |
A' |
659 |
636 |
4.01 |
|
|
|
8 |
A' |
361 |
348 |
3.99 |
|
|
|
9 |
A" |
3110 |
2998 |
32.37 |
|
|
|
10 |
A" |
1464 |
1412 |
8.92 |
|
|
|
11 |
A" |
1168 |
1126 |
1.01 |
|
|
|
12 |
A" |
252 |
243 |
3.83 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9166.4 cm
-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 8838.3 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 B3LYP/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.336 |
|
|
|
2 |
Cl |
0.089 |
|
|
|
3 |
C |
-0.223 |
|
|
|
4 |
H |
0.163 |
|
|
|
5 |
H |
0.154 |
|
|
|
6 |
H |
0.154 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.018 |
-0.176 |
0.000 |
2.025 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.573 |
2.297 |
0.000 |
y |
2.297 |
-24.811 |
0.000 |
z |
0.000 |
0.000 |
-25.690 |
|
Traceless |
| x | y | z |
x |
2.677 |
2.297 |
0.000 |
y |
2.297 |
-0.679 |
0.000 |
z |
0.000 |
0.000 |
-1.998 |
|
Polar |
3z2-r2 | -3.996 |
x2-y2 | 2.238 |
xy | 2.297 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.062 |
1.315 |
0.000 |
y |
1.315 |
4.945 |
0.000 |
z |
0.000 |
0.000 |
3.511 |
<r2> (average value of r
2) Å
2
<r2> |
68.873 |
(<r2>)1/2 |
8.299 |