Vibrational Frequencies calculated at BLYP/6-31G(2df,p)
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 |
2932 |
2916 |
5.09 |
88.18 |
0.15 |
0.26 |
2 |
A1 |
2286 |
2274 |
0.12 |
122.63 |
0.06 |
0.12 |
3 |
A1 |
810 |
806 |
4.13 |
6.54 |
0.09 |
0.17 |
4 |
A1 |
554 |
551 |
0.41 |
4.20 |
0.00 |
0.00 |
5 |
A1 |
166 |
165 |
20.55 |
2.43 |
0.71 |
0.83 |
6 |
A2 |
352 |
350 |
0.00 |
0.00 |
0.75 |
0.86 |
7 |
E |
2276 |
2264 |
1.98 |
33.71 |
0.75 |
0.86 |
7 |
E |
2276 |
2264 |
1.98 |
33.71 |
0.75 |
0.86 |
8 |
E |
1235 |
1228 |
2.98 |
4.24 |
0.75 |
0.86 |
8 |
E |
1235 |
1228 |
2.98 |
4.24 |
0.75 |
0.86 |
9 |
E |
978 |
972 |
15.42 |
1.74 |
0.75 |
0.86 |
9 |
E |
978 |
972 |
15.42 |
1.74 |
0.75 |
0.86 |
10 |
E |
555 |
552 |
0.00 |
1.56 |
0.75 |
0.86 |
10 |
E |
555 |
552 |
0.00 |
1.56 |
0.75 |
0.86 |
11 |
E |
354 |
352 |
0.24 |
2.72 |
0.75 |
0.86 |
11 |
E |
354 |
352 |
0.24 |
2.73 |
0.75 |
0.86 |
12 |
E |
131 |
130 |
6.52 |
4.49 |
0.75 |
0.86 |
12 |
E |
131 |
130 |
6.52 |
4.49 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9078.0 cm
-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 9028.1 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 BLYP/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.405 |
|
|
|
2 |
H |
0.209 |
|
|
|
3 |
C |
0.358 |
|
|
|
4 |
C |
0.358 |
|
|
|
5 |
C |
0.358 |
|
|
|
6 |
N |
-0.293 |
|
|
|
7 |
N |
-0.293 |
|
|
|
8 |
N |
-0.293 |
|
|
|
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 |
2.621 |
2.621 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-48.410 |
0.000 |
0.000 |
y |
0.000 |
-48.410 |
0.000 |
z |
0.000 |
0.000 |
-35.039 |
|
Traceless |
| x | y | z |
x |
-6.686 |
0.000 |
0.000 |
y |
0.000 |
-6.686 |
0.000 |
z |
0.000 |
0.000 |
13.371 |
|
Polar |
3z2-r2 | 26.743 |
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 |
8.571 |
0.000 |
0.000 |
y |
0.000 |
8.571 |
0.000 |
z |
0.000 |
0.000 |
5.120 |
<r2> (average value of r
2) Å
2
<r2> |
203.858 |
(<r2>)1/2 |
14.278 |