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 |
Ag |
3425 |
3286 |
0.00 |
742.88 |
0.31 |
0.48 |
2 |
Ag |
2227 |
2137 |
0.00 |
27.56 |
0.38 |
0.55 |
3 |
Ag |
1178 |
1130 |
0.00 |
22.07 |
0.75 |
0.85 |
4 |
Ag |
947 |
909 |
0.00 |
36.87 |
0.27 |
0.42 |
5 |
Ag |
286 |
274 |
0.00 |
4.23 |
0.43 |
0.60 |
6 |
Au |
973 |
934 |
134.46 |
0.00 |
0.00 |
0.00 |
7 |
Au |
257 |
246 |
0.00 |
0.00 |
0.00 |
0.00 |
8 |
Bg |
678 |
651 |
0.00 |
7.33 |
0.75 |
0.86 |
9 |
Bu |
3426 |
3287 |
8.53 |
0.00 |
0.00 |
0.00 |
10 |
Bu |
1785 |
1712 |
172.43 |
0.00 |
0.00 |
0.00 |
11 |
Bu |
1151 |
1105 |
369.91 |
0.00 |
0.00 |
0.00 |
12 |
Bu |
288 |
276 |
8.17 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 8310.6 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 7973.2 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 PBE1PBE/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.167 |
|
|
|
2 |
C |
0.167 |
|
|
|
3 |
N |
-0.378 |
|
|
|
4 |
N |
-0.378 |
|
|
|
5 |
H |
0.212 |
|
|
|
6 |
H |
0.212 |
|
|
|
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 |
-20.157 |
-7.478 |
0.000 |
y |
-7.478 |
-23.353 |
0.000 |
z |
0.000 |
0.000 |
-22.638 |
|
Traceless |
| x | y | z |
x |
2.839 |
-7.478 |
0.000 |
y |
-7.478 |
-1.955 |
0.000 |
z |
0.000 |
0.000 |
-0.883 |
|
Polar |
3z2-r2 | -1.766 |
x2-y2 | 3.196 |
xy | -7.478 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.636 |
-2.008 |
0.000 |
y |
-2.008 |
10.311 |
0.000 |
z |
0.000 |
0.000 |
2.364 |
<r2> (average value of r
2) Å
2
<r2> |
80.010 |
(<r2>)1/2 |
8.945 |