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 |
3149 |
3018 |
0.00 |
292.21 |
0.07 |
0.14 |
2 |
A1 |
1488 |
1427 |
0.00 |
17.45 |
0.70 |
0.82 |
3 |
A1 |
1120 |
1074 |
0.00 |
53.58 |
0.30 |
0.46 |
4 |
B1 |
891 |
854 |
0.00 |
9.16 |
0.75 |
0.86 |
5 |
B2 |
3145 |
3015 |
3.71 |
57.79 |
0.75 |
0.86 |
6 |
B2 |
2082 |
1996 |
73.44 |
0.10 |
0.75 |
0.86 |
7 |
B2 |
1427 |
1368 |
4.94 |
0.00 |
0.75 |
0.86 |
8 |
E |
3226 |
3092 |
2.45 |
104.59 |
0.75 |
0.86 |
8 |
E |
3226 |
3092 |
2.45 |
104.59 |
0.75 |
0.86 |
9 |
E |
1022 |
979 |
0.03 |
0.27 |
0.75 |
0.86 |
9 |
E |
1022 |
979 |
0.03 |
0.27 |
0.75 |
0.86 |
10 |
E |
857 |
822 |
64.61 |
0.58 |
0.75 |
0.86 |
10 |
E |
857 |
822 |
64.61 |
0.58 |
0.75 |
0.86 |
11 |
E |
372 |
356 |
6.77 |
2.05 |
0.75 |
0.86 |
11 |
E |
372 |
356 |
6.77 |
2.05 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12127.4 cm
-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 11624.1 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 |
0.144 |
|
|
|
2 |
C |
-0.556 |
|
|
|
3 |
C |
-0.556 |
|
|
|
4 |
H |
0.242 |
|
|
|
5 |
H |
0.242 |
|
|
|
6 |
H |
0.242 |
|
|
|
7 |
H |
0.242 |
|
|
|
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 |
-19.297 |
0.000 |
0.000 |
y |
0.000 |
-19.297 |
0.000 |
z |
0.000 |
0.000 |
-15.257 |
|
Traceless |
| x | y | z |
x |
-2.020 |
0.000 |
0.000 |
y |
0.000 |
-2.020 |
0.000 |
z |
0.000 |
0.000 |
4.040 |
|
Polar |
3z2-r2 | 8.080 |
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 |
2.964 |
0.000 |
0.000 |
y |
0.000 |
2.964 |
0.000 |
z |
0.000 |
0.000 |
8.713 |
<r2> (average value of r
2) Å
2
<r2> |
48.922 |
(<r2>)1/2 |
6.994 |