Vibrational Frequencies calculated at PBEPBEultrafine/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' |
3024 |
3004 |
5.67 |
104.60 |
0.05 |
0.09 |
2 |
A' |
1400 |
1390 |
6.64 |
5.78 |
0.75 |
0.86 |
3 |
A' |
1247 |
1238 |
8.57 |
3.45 |
0.67 |
0.80 |
4 |
A' |
1026 |
1019 |
16.04 |
3.02 |
0.16 |
0.27 |
5 |
A' |
766 |
761 |
22.61 |
21.38 |
0.38 |
0.55 |
6 |
A' |
706 |
701 |
163.90 |
0.59 |
0.74 |
0.85 |
7 |
A' |
530 |
527 |
22.45 |
10.07 |
0.07 |
0.12 |
8 |
A' |
364 |
362 |
2.74 |
10.99 |
0.13 |
0.23 |
9 |
A' |
295 |
293 |
1.18 |
3.83 |
0.75 |
0.86 |
10 |
A' |
229 |
228 |
0.01 |
3.06 |
0.71 |
0.83 |
11 |
A' |
144 |
143 |
0.63 |
0.71 |
0.61 |
0.76 |
12 |
A" |
3089 |
3068 |
0.02 |
55.29 |
0.75 |
0.86 |
13 |
A" |
1174 |
1166 |
12.35 |
2.09 |
0.75 |
0.86 |
14 |
A" |
927 |
920 |
48.26 |
1.28 |
0.75 |
0.86 |
15 |
A" |
664 |
659 |
113.29 |
3.92 |
0.75 |
0.86 |
16 |
A" |
321 |
319 |
1.77 |
2.73 |
0.75 |
0.86 |
17 |
A" |
231 |
229 |
0.52 |
2.03 |
0.75 |
0.86 |
18 |
A" |
103 |
102 |
0.88 |
1.28 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8119.3 cm
-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 8063.3 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 PBEPBEultrafine/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.009 |
|
|
|
2 |
C |
-0.096 |
|
|
|
3 |
Cl |
-0.105 |
|
|
|
4 |
Cl |
-0.046 |
|
|
|
5 |
Cl |
-0.029 |
|
|
|
6 |
Cl |
-0.029 |
|
|
|
7 |
H |
0.149 |
|
|
|
8 |
H |
0.149 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.700 |
1.191 |
0.000 |
1.381 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-62.892 |
-2.624 |
0.000 |
y |
-2.624 |
-61.906 |
0.000 |
z |
0.000 |
0.000 |
-61.446 |
|
Traceless |
| x | y | z |
x |
-1.216 |
-2.624 |
0.000 |
y |
-2.624 |
0.263 |
0.000 |
z |
0.000 |
0.000 |
0.953 |
|
Polar |
3z2-r2 | 1.906 |
x2-y2 | -0.985 |
xy | -2.624 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.379 |
1.347 |
0.000 |
y |
1.347 |
11.898 |
0.000 |
z |
0.000 |
0.000 |
10.383 |
<r2> (average value of r
2) Å
2
<r2> |
345.030 |
(<r2>)1/2 |
18.575 |