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 |
A1 |
3143 |
3115 |
3.67 |
|
|
|
2 |
A1 |
3128 |
3100 |
6.47 |
|
|
|
3 |
A1 |
1570 |
1556 |
4.75 |
|
|
|
4 |
A1 |
1443 |
1429 |
66.24 |
|
|
|
5 |
A1 |
1328 |
1316 |
1.55 |
|
|
|
6 |
A1 |
1149 |
1139 |
1.45 |
|
|
|
7 |
A1 |
1114 |
1104 |
54.71 |
|
|
|
8 |
A1 |
1034 |
1025 |
9.40 |
|
|
|
9 |
A1 |
651 |
645 |
17.25 |
|
|
|
10 |
A1 |
469 |
465 |
7.90 |
|
|
|
11 |
A1 |
199 |
197 |
0.06 |
|
|
|
12 |
A2 |
949 |
941 |
0.00 |
|
|
|
13 |
A2 |
826 |
819 |
0.00 |
|
|
|
14 |
A2 |
681 |
675 |
0.00 |
|
|
|
15 |
A2 |
504 |
500 |
0.00 |
|
|
|
16 |
A2 |
130 |
129 |
0.00 |
|
|
|
17 |
B1 |
912 |
904 |
1.23 |
|
|
|
18 |
B1 |
731 |
724 |
63.57 |
|
|
|
19 |
B1 |
433 |
429 |
8.04 |
|
|
|
20 |
B1 |
227 |
225 |
2.00 |
|
|
|
21 |
B2 |
3139 |
3110 |
3.03 |
|
|
|
22 |
B2 |
3116 |
3087 |
1.18 |
|
|
|
23 |
B2 |
1575 |
1561 |
9.92 |
|
|
|
24 |
B2 |
1417 |
1404 |
20.82 |
|
|
|
25 |
B2 |
1234 |
1223 |
3.13 |
|
|
|
26 |
B2 |
1120 |
1109 |
1.29 |
|
|
|
27 |
B2 |
1005 |
996 |
42.64 |
|
|
|
28 |
B2 |
728 |
721 |
22.88 |
|
|
|
29 |
B2 |
420 |
416 |
0.37 |
|
|
|
30 |
B2 |
330 |
327 |
0.62 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17351.7 cm
-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 17193.8 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 PBEPBE/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.150 |
|
|
|
2 |
C |
-0.150 |
|
|
|
3 |
C |
0.021 |
|
|
|
4 |
C |
0.021 |
|
|
|
5 |
C |
-0.088 |
|
|
|
6 |
C |
-0.088 |
|
|
|
7 |
Cl |
-0.016 |
|
|
|
8 |
Cl |
-0.016 |
|
|
|
9 |
H |
0.125 |
|
|
|
10 |
H |
0.125 |
|
|
|
11 |
H |
0.108 |
|
|
|
12 |
H |
0.108 |
|
|
|
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 |
2.603 |
2.603 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-63.243 |
0.000 |
0.000 |
y |
0.000 |
-56.173 |
0.000 |
z |
0.000 |
0.000 |
-54.993 |
|
Traceless |
| x | y | z |
x |
-7.660 |
0.000 |
0.000 |
y |
0.000 |
2.944 |
0.000 |
z |
0.000 |
0.000 |
4.716 |
|
Polar |
3z2-r2 | 9.431 |
x2-y2 | -7.070 |
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 |
5.193 |
0.000 |
0.000 |
y |
0.000 |
14.674 |
0.000 |
z |
0.000 |
0.000 |
17.636 |
<r2> (average value of r
2) Å
2
<r2> |
364.484 |
(<r2>)1/2 |
19.091 |