Vibrational Frequencies calculated at mPW1PW91/cc-pVDZ
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' |
3508 |
3362 |
73.16 |
|
|
|
2 |
A' |
3158 |
3026 |
0.46 |
|
|
|
3 |
A' |
2262 |
2168 |
18.00 |
|
|
|
4 |
A' |
1263 |
1210 |
37.74 |
|
|
|
5 |
A' |
1028 |
985 |
52.90 |
|
|
|
6 |
A' |
718 |
688 |
54.11 |
|
|
|
7 |
A' |
695 |
666 |
8.17 |
|
|
|
8 |
A' |
466 |
446 |
6.85 |
|
|
|
9 |
A' |
274 |
263 |
0.29 |
|
|
|
10 |
A' |
214 |
206 |
3.16 |
|
|
|
11 |
A" |
1200 |
1150 |
17.34 |
|
|
|
12 |
A" |
758 |
727 |
199.73 |
|
|
|
13 |
A" |
707 |
677 |
8.60 |
|
|
|
14 |
A" |
470 |
451 |
0.00 |
|
|
|
15 |
A" |
154 |
147 |
1.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8437.7 cm
-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 8085.8 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.328 |
|
|
|
2 |
C |
0.520 |
|
|
|
3 |
C |
-0.316 |
|
|
|
4 |
Cl |
-0.027 |
|
|
|
5 |
Cl |
-0.027 |
|
|
|
6 |
H |
0.024 |
|
|
|
7 |
H |
0.154 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.245 |
1.900 |
0.000 |
1.915 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.961 |
-2.908 |
0.000 |
y |
-2.908 |
-38.825 |
0.000 |
z |
0.000 |
0.000 |
-44.020 |
|
Traceless |
| x | y | z |
x |
3.462 |
-2.908 |
0.000 |
y |
-2.908 |
2.165 |
0.000 |
z |
0.000 |
0.000 |
-5.627 |
|
Polar |
3z2-r2 | -11.254 |
x2-y2 | 0.864 |
xy | -2.908 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.534 |
-2.702 |
0.000 |
y |
-2.702 |
7.591 |
0.000 |
z |
0.000 |
0.000 |
7.312 |
<r2> (average value of r
2) Å
2
<r2> |
191.717 |
(<r2>)1/2 |
13.846 |