Vibrational Frequencies calculated at mPW1PW91/6-311G**
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' |
3316 |
3172 |
0.07 |
|
|
|
2 |
A' |
3298 |
3156 |
0.69 |
|
|
|
3 |
A' |
3278 |
3136 |
1.85 |
|
|
|
4 |
A' |
1628 |
1557 |
24.87 |
|
|
|
5 |
A' |
1536 |
1469 |
63.18 |
|
|
|
6 |
A' |
1422 |
1361 |
17.17 |
|
|
|
7 |
A' |
1254 |
1200 |
20.54 |
|
|
|
8 |
A' |
1227 |
1174 |
46.45 |
|
|
|
9 |
A' |
1167 |
1117 |
7.78 |
|
|
|
10 |
A' |
1103 |
1056 |
16.16 |
|
|
|
11 |
A' |
1035 |
991 |
25.78 |
|
|
|
12 |
A' |
947 |
906 |
30.82 |
|
|
|
13 |
A' |
904 |
865 |
1.18 |
|
|
|
14 |
A' |
504 |
482 |
5.53 |
|
|
|
15 |
A' |
318 |
305 |
0.57 |
|
|
|
16 |
A" |
889 |
851 |
0.01 |
|
|
|
17 |
A" |
818 |
782 |
20.59 |
|
|
|
18 |
A" |
749 |
716 |
64.39 |
|
|
|
19 |
A" |
642 |
614 |
4.12 |
|
|
|
20 |
A" |
618 |
591 |
6.73 |
|
|
|
21 |
A" |
227 |
217 |
2.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13439.7 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 12857.7 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 mPW1PW91/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.098 |
|
|
|
2 |
C |
-0.103 |
|
|
|
3 |
C |
-0.171 |
|
|
|
4 |
C |
0.065 |
|
|
|
5 |
O |
-0.220 |
|
|
|
6 |
Cl |
-0.039 |
|
|
|
7 |
H |
0.124 |
|
|
|
8 |
H |
0.117 |
|
|
|
9 |
H |
0.129 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.264 |
-1.240 |
0.000 |
1.771 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.666 |
0.047 |
0.000 |
y |
0.047 |
-36.043 |
0.000 |
z |
0.000 |
0.000 |
-43.350 |
|
Traceless |
| x | y | z |
x |
1.030 |
0.047 |
0.000 |
y |
0.047 |
4.965 |
0.000 |
z |
0.000 |
0.000 |
-5.995 |
|
Polar |
3z2-r2 | -11.990 |
x2-y2 | -2.623 |
xy | 0.047 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.076 |
-1.298 |
0.000 |
y |
-1.298 |
10.513 |
0.000 |
z |
0.000 |
0.000 |
3.781 |
<r2> (average value of r
2) Å
2
<r2> |
178.350 |
(<r2>)1/2 |
13.355 |