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 |
Σg |
3491 |
3349 |
0.00 |
|
|
|
2 |
Σg |
2342 |
2247 |
0.00 |
|
|
|
3 |
Σg |
2126 |
2040 |
0.00 |
|
|
|
4 |
Σg |
642 |
616 |
0.00 |
|
|
|
5 |
Σu |
3491 |
3349 |
267.08 |
|
|
|
6 |
Σu |
2246 |
2155 |
0.92 |
|
|
|
7 |
Σu |
1221 |
1171 |
3.37 |
|
|
|
8 |
Πg |
669 |
641 |
0.00 |
|
|
|
8 |
Πg |
669 |
641 |
0.00 |
|
|
|
9 |
Πg |
607 |
582 |
0.00 |
|
|
|
9 |
Πg |
607 |
582 |
0.00 |
|
|
|
10 |
Πg |
277 |
266 |
0.00 |
|
|
|
10 |
Πg |
277 |
266 |
0.00 |
|
|
|
11 |
Πu |
671 |
643 |
80.51 |
|
|
|
11 |
Πu |
671 |
643 |
80.51 |
|
|
|
12 |
Πu |
494 |
474 |
4.35 |
|
|
|
12 |
Πu |
494 |
474 |
4.35 |
|
|
|
13 |
Πu |
114 |
109 |
4.32 |
|
|
|
13 |
Πu |
114 |
109 |
4.32 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10610.6 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 10179.8 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 |
-0.024 |
|
|
|
2 |
C |
-0.024 |
|
|
|
3 |
C |
-0.179 |
|
|
|
4 |
C |
-0.179 |
|
|
|
5 |
C |
0.081 |
|
|
|
6 |
C |
0.081 |
|
|
|
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 |
|
0.000 |
0.000 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.456 |
0.000 |
0.000 |
y |
0.000 |
-35.456 |
0.000 |
z |
0.000 |
0.000 |
-14.548 |
|
Traceless |
| x | y | z |
x |
-10.454 |
0.000 |
0.000 |
y |
0.000 |
-10.454 |
0.000 |
z |
0.000 |
0.000 |
20.908 |
|
Polar |
3z2-r2 | 41.817 |
x2-y2 | 0.000 |
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 |
3.492 |
0.000 |
0.000 |
y |
0.000 |
3.492 |
0.000 |
z |
0.000 |
0.000 |
25.340 |
<r2> (average value of r
2) Å
2
<r2> |
225.222 |
(<r2>)1/2 |
15.007 |