Vibrational Frequencies calculated at PBE1PBE/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' |
3118 |
2998 |
4.76 |
101.37 |
0.06 |
0.11 |
2 |
A' |
1428 |
1373 |
7.28 |
7.08 |
0.75 |
0.86 |
3 |
A' |
1290 |
1240 |
9.10 |
3.44 |
0.70 |
0.82 |
4 |
A' |
1093 |
1051 |
17.01 |
2.39 |
0.16 |
0.28 |
5 |
A' |
830 |
798 |
39.30 |
17.24 |
0.44 |
0.61 |
6 |
A' |
771 |
741 |
153.65 |
0.52 |
0.02 |
0.04 |
7 |
A' |
562 |
540 |
22.43 |
9.18 |
0.08 |
0.15 |
8 |
A' |
388 |
373 |
2.35 |
9.58 |
0.17 |
0.29 |
9 |
A' |
313 |
301 |
1.14 |
4.24 |
0.75 |
0.86 |
10 |
A' |
244 |
234 |
0.05 |
3.65 |
0.71 |
0.83 |
11 |
A' |
153 |
147 |
0.66 |
0.69 |
0.66 |
0.79 |
12 |
A" |
3196 |
3073 |
0.31 |
61.10 |
0.75 |
0.86 |
13 |
A" |
1211 |
1164 |
14.18 |
3.78 |
0.75 |
0.86 |
14 |
A" |
963 |
926 |
62.85 |
2.26 |
0.75 |
0.86 |
15 |
A" |
730 |
701 |
104.25 |
4.21 |
0.75 |
0.86 |
16 |
A" |
339 |
326 |
1.21 |
3.19 |
0.75 |
0.86 |
17 |
A" |
247 |
238 |
0.78 |
2.32 |
0.75 |
0.86 |
18 |
A" |
111 |
106 |
1.09 |
1.41 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8492.6 cm
-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 8165.6 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 PBE1PBE/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.337 |
|
|
|
2 |
C |
0.029 |
|
|
|
3 |
Cl |
-0.070 |
|
|
|
4 |
Cl |
0.034 |
|
|
|
5 |
Cl |
0.050 |
|
|
|
6 |
Cl |
0.050 |
|
|
|
7 |
H |
0.122 |
|
|
|
8 |
H |
0.122 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.780 |
1.268 |
0.000 |
1.489 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-62.644 |
-2.696 |
0.000 |
y |
-2.696 |
-61.573 |
0.000 |
z |
0.000 |
0.000 |
-61.077 |
|
Traceless |
| x | y | z |
x |
-1.319 |
-2.696 |
0.000 |
y |
-2.696 |
0.287 |
0.000 |
z |
0.000 |
0.000 |
1.032 |
|
Polar |
3z2-r2 | 2.064 |
x2-y2 | -1.071 |
xy | -2.696 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.099 |
1.183 |
0.000 |
y |
1.183 |
10.053 |
0.000 |
z |
0.000 |
0.000 |
8.560 |
<r2> (average value of r
2) Å
2
<r2> |
340.947 |
(<r2>)1/2 |
18.465 |