Vibrational Frequencies calculated at BLYP/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' |
3028 |
3019 |
5.17 |
102.09 |
0.05 |
0.09 |
2 |
A' |
1421 |
1417 |
4.97 |
5.89 |
0.75 |
0.86 |
3 |
A' |
1258 |
1255 |
11.66 |
4.51 |
0.64 |
0.78 |
4 |
A' |
995 |
992 |
15.77 |
4.03 |
0.17 |
0.29 |
5 |
A' |
727 |
725 |
21.98 |
26.61 |
0.37 |
0.53 |
6 |
A' |
656 |
654 |
166.84 |
0.42 |
0.75 |
0.85 |
7 |
A' |
509 |
507 |
27.04 |
10.55 |
0.09 |
0.16 |
8 |
A' |
349 |
348 |
3.47 |
13.75 |
0.12 |
0.22 |
9 |
A' |
287 |
286 |
1.46 |
5.06 |
0.74 |
0.85 |
10 |
A' |
225 |
224 |
0.00 |
3.39 |
0.69 |
0.82 |
11 |
A' |
143 |
142 |
0.71 |
0.82 |
0.60 |
0.75 |
12 |
A" |
3089 |
3080 |
0.00 |
55.80 |
0.75 |
0.86 |
13 |
A" |
1182 |
1179 |
12.11 |
2.04 |
0.75 |
0.86 |
14 |
A" |
927 |
924 |
41.32 |
1.35 |
0.75 |
0.86 |
15 |
A" |
625 |
623 |
124.10 |
4.46 |
0.75 |
0.86 |
16 |
A" |
317 |
317 |
2.84 |
3.13 |
0.75 |
0.86 |
17 |
A" |
226 |
226 |
0.38 |
2.29 |
0.75 |
0.86 |
18 |
A" |
101 |
100 |
0.90 |
1.41 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8032.4 cm
-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 8008.3 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 BLYP/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.056 |
|
|
|
2 |
C |
-0.080 |
|
|
|
3 |
Cl |
-0.119 |
|
|
|
4 |
Cl |
-0.063 |
|
|
|
5 |
Cl |
-0.042 |
|
|
|
6 |
Cl |
-0.042 |
|
|
|
7 |
H |
0.145 |
|
|
|
8 |
H |
0.145 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.697 |
1.204 |
0.000 |
1.391 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-63.454 |
-2.777 |
0.000 |
y |
-2.777 |
-62.531 |
0.000 |
z |
0.000 |
0.000 |
-61.919 |
|
Traceless |
| x | y | z |
x |
-1.229 |
-2.777 |
0.000 |
y |
-2.777 |
0.155 |
0.000 |
z |
0.000 |
0.000 |
1.073 |
|
Polar |
3z2-r2 | 2.147 |
x2-y2 | -0.923 |
xy | -2.777 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.533 |
1.445 |
0.000 |
y |
1.445 |
12.146 |
0.000 |
z |
0.000 |
0.000 |
10.548 |
<r2> (average value of r
2) Å
2
<r2> |
353.314 |
(<r2>)1/2 |
18.797 |