Vibrational Frequencies calculated at mPW1PW91/daug-cc-pVTZ
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 |
3434 |
3434 |
0.00 |
711.68 |
0.30 |
0.46 |
2 |
Ag |
2202 |
2202 |
0.00 |
26.14 |
0.42 |
0.59 |
3 |
Ag |
1173 |
1173 |
0.00 |
28.58 |
0.49 |
0.65 |
4 |
Ag |
947 |
947 |
0.00 |
51.30 |
0.15 |
0.27 |
5 |
Ag |
310 |
310 |
0.00 |
2.82 |
0.55 |
0.71 |
6 |
Au |
968 |
968 |
120.10 |
0.00 |
0.00 |
0.00 |
7 |
Au |
255 |
255 |
0.01 |
0.00 |
0.00 |
0.00 |
8 |
Bg |
676 |
676 |
0.00 |
3.44 |
0.75 |
0.86 |
9 |
Bu |
3434 |
3434 |
14.92 |
0.00 |
0.00 |
0.00 |
10 |
Bu |
1779 |
1779 |
195.20 |
0.00 |
0.00 |
0.00 |
11 |
Bu |
1144 |
1144 |
365.32 |
0.00 |
0.00 |
0.00 |
12 |
Bu |
286 |
286 |
6.47 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 8304.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8304.1 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 mPW1PW91/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.606 |
|
|
|
2 |
C |
0.606 |
|
|
|
3 |
N |
-0.903 |
|
|
|
4 |
N |
-0.903 |
|
|
|
5 |
H |
0.297 |
|
|
|
6 |
H |
0.297 |
|
|
|
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 |
-20.466 |
-7.279 |
0.000 |
y |
-7.279 |
-23.649 |
0.000 |
z |
0.000 |
0.000 |
-22.968 |
|
Traceless |
| x | y | z |
x |
2.843 |
-7.279 |
0.000 |
y |
-7.279 |
-1.932 |
0.000 |
z |
0.000 |
0.000 |
-0.911 |
|
Polar |
3z2-r2 | -1.821 |
x2-y2 | 3.184 |
xy | -7.279 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.813 |
-1.846 |
0.000 |
y |
-1.846 |
11.482 |
0.000 |
z |
0.000 |
0.000 |
3.747 |
<r2> (average value of r
2) Å
2
<r2> |
79.953 |
(<r2>)1/2 |
8.942 |