Vibrational Frequencies calculated at PBE1PBE/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 |
A1 |
3232 |
3101 |
3.27 |
|
|
|
2 |
A1 |
3217 |
3087 |
4.79 |
|
|
|
3 |
A1 |
1641 |
1574 |
5.06 |
|
|
|
4 |
A1 |
1503 |
1442 |
71.42 |
|
|
|
5 |
A1 |
1348 |
1293 |
1.29 |
|
|
|
6 |
A1 |
1185 |
1136 |
4.62 |
|
|
|
7 |
A1 |
1166 |
1118 |
45.58 |
|
|
|
8 |
A1 |
1071 |
1027 |
7.92 |
|
|
|
9 |
A1 |
676 |
649 |
17.33 |
|
|
|
10 |
A1 |
490 |
470 |
6.66 |
|
|
|
11 |
A1 |
206 |
198 |
0.05 |
|
|
|
12 |
A2 |
1000 |
960 |
0.00 |
|
|
|
13 |
A2 |
872 |
836 |
0.00 |
|
|
|
14 |
A2 |
714 |
685 |
0.00 |
|
|
|
15 |
A2 |
525 |
504 |
0.00 |
|
|
|
16 |
A2 |
137 |
131 |
0.00 |
|
|
|
17 |
B1 |
963 |
924 |
1.44 |
|
|
|
18 |
B1 |
766 |
735 |
68.14 |
|
|
|
19 |
B1 |
452 |
433 |
8.67 |
|
|
|
20 |
B1 |
237 |
228 |
2.09 |
|
|
|
21 |
B2 |
3227 |
3096 |
1.89 |
|
|
|
22 |
B2 |
3205 |
3074 |
0.96 |
|
|
|
23 |
B2 |
1650 |
1583 |
9.33 |
|
|
|
24 |
B2 |
1471 |
1411 |
23.10 |
|
|
|
25 |
B2 |
1279 |
1227 |
2.94 |
|
|
|
26 |
B2 |
1159 |
1112 |
1.85 |
|
|
|
27 |
B2 |
1048 |
1006 |
42.02 |
|
|
|
28 |
B2 |
758 |
728 |
20.17 |
|
|
|
29 |
B2 |
436 |
419 |
0.23 |
|
|
|
30 |
B2 |
343 |
329 |
0.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17988.5 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 17258.2 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/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.152 |
|
|
|
2 |
C |
-0.152 |
|
|
|
3 |
C |
0.016 |
|
|
|
4 |
C |
0.016 |
|
|
|
5 |
C |
-0.095 |
|
|
|
6 |
C |
-0.095 |
|
|
|
7 |
Cl |
-0.022 |
|
|
|
8 |
Cl |
-0.022 |
|
|
|
9 |
H |
0.135 |
|
|
|
10 |
H |
0.135 |
|
|
|
11 |
H |
0.117 |
|
|
|
12 |
H |
0.117 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
2.719 |
2.719 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-63.174 |
0.000 |
0.000 |
y |
0.000 |
-55.841 |
0.000 |
z |
0.000 |
0.000 |
-54.673 |
|
Traceless |
| x | y | z |
x |
-7.917 |
0.000 |
0.000 |
y |
0.000 |
3.083 |
0.000 |
z |
0.000 |
0.000 |
4.835 |
|
Polar |
3z2-r2 | 9.669 |
x2-y2 | -7.333 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.141 |
0.000 |
0.000 |
y |
0.000 |
14.053 |
0.000 |
z |
0.000 |
0.000 |
16.780 |
<r2> (average value of r
2) Å
2
<r2> |
359.191 |
(<r2>)1/2 |
18.952 |