Vibrational Frequencies calculated at PBEPBE/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' |
3098 |
3070 |
2.81 |
|
|
|
2 |
A' |
3051 |
3023 |
3.58 |
|
|
|
3 |
A' |
3026 |
2999 |
12.71 |
|
|
|
4 |
A' |
1437 |
1424 |
7.05 |
|
|
|
5 |
A' |
1295 |
1283 |
18.42 |
|
|
|
6 |
A' |
1237 |
1226 |
2.01 |
|
|
|
7 |
A' |
1171 |
1161 |
20.68 |
|
|
|
8 |
A' |
1015 |
1006 |
3.69 |
|
|
|
9 |
A' |
851 |
843 |
14.31 |
|
|
|
10 |
A' |
771 |
764 |
4.50 |
|
|
|
11 |
A' |
682 |
676 |
121.35 |
|
|
|
12 |
A' |
381 |
378 |
0.06 |
|
|
|
13 |
A' |
325 |
323 |
0.64 |
|
|
|
14 |
A' |
159 |
158 |
6.89 |
|
|
|
15 |
A' |
110 |
109 |
2.39 |
|
|
|
16 |
A" |
3095 |
3067 |
0.47 |
|
|
|
17 |
A" |
3027 |
3000 |
0.08 |
|
|
|
18 |
A" |
1417 |
1404 |
8.15 |
|
|
|
19 |
A" |
1340 |
1328 |
0.05 |
|
|
|
20 |
A" |
1256 |
1244 |
1.28 |
|
|
|
21 |
A" |
1126 |
1116 |
0.61 |
|
|
|
22 |
A" |
1092 |
1083 |
0.42 |
|
|
|
23 |
A" |
840 |
832 |
5.11 |
|
|
|
24 |
A" |
714 |
708 |
18.58 |
|
|
|
25 |
A" |
244 |
242 |
12.18 |
|
|
|
26 |
A" |
240 |
238 |
0.51 |
|
|
|
27 |
A" |
35 |
34 |
0.93 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16517.8 cm
-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 16367.5 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 PBEPBE/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.319 |
|
|
|
2 |
C |
-0.287 |
|
|
|
3 |
C |
-0.287 |
|
|
|
4 |
Cl |
-0.051 |
|
|
|
5 |
Cl |
-0.059 |
|
|
|
6 |
Cl |
-0.059 |
|
|
|
7 |
H |
0.235 |
|
|
|
8 |
H |
0.218 |
|
|
|
9 |
H |
0.218 |
|
|
|
10 |
H |
0.196 |
|
|
|
11 |
H |
0.196 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.231 |
1.612 |
0.000 |
1.629 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-56.847 |
-2.191 |
0.000 |
y |
-2.191 |
-63.340 |
0.000 |
z |
0.000 |
0.000 |
-58.910 |
|
Traceless |
| x | y | z |
x |
4.277 |
-2.191 |
0.000 |
y |
-2.191 |
-5.461 |
0.000 |
z |
0.000 |
0.000 |
1.184 |
|
Polar |
3z2-r2 | 2.368 |
x2-y2 | 6.492 |
xy | -2.191 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.924 |
1.261 |
0.000 |
y |
1.261 |
14.107 |
0.000 |
z |
0.000 |
0.000 |
9.034 |
<r2> (average value of r
2) Å
2
<r2> |
368.024 |
(<r2>)1/2 |
19.184 |