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 |
3247 |
3112 |
0.18 |
|
|
|
2 |
A1 |
3239 |
3105 |
3.19 |
|
|
|
3 |
A1 |
3210 |
3077 |
5.57 |
|
|
|
4 |
A1 |
1649 |
1581 |
27.36 |
|
|
|
5 |
A1 |
1461 |
1400 |
15.87 |
|
|
|
6 |
A1 |
1156 |
1108 |
25.28 |
|
|
|
7 |
A1 |
1111 |
1065 |
14.12 |
|
|
|
8 |
A1 |
1016 |
973 |
5.43 |
|
|
|
9 |
A1 |
679 |
651 |
2.01 |
|
|
|
10 |
A1 |
408 |
391 |
3.02 |
|
|
|
11 |
A1 |
200 |
192 |
0.20 |
|
|
|
12 |
A2 |
900 |
863 |
0.00 |
|
|
|
13 |
A2 |
545 |
523 |
0.00 |
|
|
|
14 |
A2 |
204 |
196 |
0.00 |
|
|
|
15 |
B1 |
981 |
941 |
0.08 |
|
|
|
16 |
B1 |
876 |
840 |
12.19 |
|
|
|
17 |
B1 |
783 |
750 |
45.68 |
|
|
|
18 |
B1 |
690 |
661 |
23.54 |
|
|
|
19 |
B1 |
446 |
427 |
6.84 |
|
|
|
20 |
B1 |
169 |
162 |
0.30 |
|
|
|
21 |
B2 |
3234 |
3100 |
1.65 |
|
|
|
22 |
B2 |
1652 |
1583 |
83.42 |
|
|
|
23 |
B2 |
1511 |
1448 |
81.06 |
|
|
|
24 |
B2 |
1363 |
1306 |
0.21 |
|
|
|
25 |
B2 |
1301 |
1247 |
2.59 |
|
|
|
26 |
B2 |
1194 |
1145 |
0.35 |
|
|
|
27 |
B2 |
1115 |
1069 |
25.10 |
|
|
|
28 |
B2 |
805 |
771 |
93.28 |
|
|
|
29 |
B2 |
437 |
419 |
3.73 |
|
|
|
30 |
B2 |
374 |
358 |
0.71 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17977.9 cm
-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 17231.8 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 |
-0.210 |
|
|
|
2 |
C |
-0.114 |
|
|
|
3 |
C |
-0.114 |
|
|
|
4 |
C |
-0.195 |
|
|
|
5 |
C |
-0.195 |
|
|
|
6 |
C |
-0.034 |
|
|
|
7 |
Cl |
-0.051 |
|
|
|
8 |
Cl |
-0.051 |
|
|
|
9 |
H |
0.223 |
|
|
|
10 |
H |
0.240 |
|
|
|
11 |
H |
0.240 |
|
|
|
12 |
H |
0.263 |
|
|
|
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 |
1.790 |
1.790 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-63.345 |
0.000 |
0.000 |
y |
0.000 |
-62.215 |
0.000 |
z |
0.000 |
0.000 |
-53.202 |
|
Traceless |
| x | y | z |
x |
-5.637 |
0.000 |
0.000 |
y |
0.000 |
-3.942 |
0.000 |
z |
0.000 |
0.000 |
9.578 |
|
Polar |
3z2-r2 | 19.157 |
x2-y2 | -1.130 |
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 |
5.068 |
0.000 |
0.000 |
y |
0.000 |
17.627 |
0.000 |
z |
0.000 |
0.000 |
13.540 |
<r2> (average value of r
2) Å
2
<r2> |
426.001 |
(<r2>)1/2 |
20.640 |