Vibrational Frequencies calculated at BLYP/6-31G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Ag |
3249 |
3224 |
0.00 |
843.88 |
0.31 |
0.48 |
2 |
Ag |
2006 |
1990 |
0.00 |
22.12 |
0.35 |
0.52 |
3 |
Ag |
1161 |
1152 |
0.00 |
37.93 |
0.73 |
0.84 |
4 |
Ag |
910 |
903 |
0.00 |
33.58 |
0.26 |
0.42 |
5 |
Ag |
351 |
348 |
0.00 |
3.49 |
0.33 |
0.50 |
6 |
Au |
923 |
916 |
117.29 |
0.00 |
0.00 |
0.00 |
7 |
Au |
247 |
245 |
0.01 |
0.00 |
0.00 |
0.00 |
8 |
Bg |
695 |
689 |
0.00 |
15.15 |
0.75 |
0.86 |
9 |
Bu |
3248 |
3223 |
7.98 |
0.00 |
0.00 |
0.00 |
10 |
Bu |
1698 |
1685 |
112.37 |
0.00 |
0.00 |
0.00 |
11 |
Bu |
1110 |
1101 |
392.09 |
0.00 |
0.00 |
0.00 |
12 |
Bu |
278 |
276 |
6.04 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 7937.3 cm
-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 7876.2 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**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.227 |
|
|
|
2 |
C |
0.227 |
|
|
|
3 |
N |
-0.479 |
|
|
|
4 |
N |
-0.479 |
|
|
|
5 |
H |
0.253 |
|
|
|
6 |
H |
0.253 |
|
|
|
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 |
-19.523 |
-6.914 |
0.000 |
y |
-6.914 |
-23.001 |
0.000 |
z |
0.000 |
0.000 |
-22.385 |
|
Traceless |
| x | y | z |
x |
3.170 |
-6.914 |
0.000 |
y |
-6.914 |
-2.047 |
0.000 |
z |
0.000 |
0.000 |
-1.123 |
|
Polar |
3z2-r2 | -2.246 |
x2-y2 | 3.478 |
xy | -6.914 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.067 |
-2.652 |
0.000 |
y |
-2.652 |
10.139 |
0.000 |
z |
0.000 |
0.000 |
2.062 |
<r2> (average value of r
2) Å
2
<r2> |
80.997 |
(<r2>)1/2 |
9.000 |