Vibrational Frequencies calculated at HF/aug-cc-pVQZ
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 |
3664 |
3329 |
0.00 |
532.91 |
0.30 |
0.46 |
2 |
Ag |
2427 |
2205 |
0.00 |
94.26 |
0.36 |
0.53 |
3 |
Ag |
1268 |
1152 |
0.00 |
15.67 |
0.56 |
0.71 |
4 |
Ag |
997 |
906 |
0.00 |
63.67 |
0.16 |
0.28 |
5 |
Ag |
333 |
303 |
0.00 |
6.31 |
0.62 |
0.76 |
6 |
Au |
1047 |
951 |
146.76 |
0.00 |
0.00 |
0.00 |
7 |
Au |
276 |
251 |
0.61 |
0.00 |
0.00 |
0.00 |
8 |
Bg |
700 |
636 |
0.00 |
5.33 |
0.75 |
0.86 |
9 |
Bu |
3665 |
3330 |
58.09 |
0.00 |
0.00 |
0.00 |
10 |
Bu |
1881 |
1709 |
357.19 |
0.00 |
0.00 |
0.00 |
11 |
Bu |
1263 |
1148 |
346.15 |
0.00 |
0.00 |
0.00 |
12 |
Bu |
316 |
287 |
11.58 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 8919.5 cm
-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 8103.4 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 HF/aug-cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.356 |
|
|
|
2 |
C |
0.356 |
|
|
|
3 |
N |
-0.685 |
|
|
|
4 |
N |
-0.685 |
|
|
|
5 |
H |
0.329 |
|
|
|
6 |
H |
0.329 |
|
|
|
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 |
-21.100 |
-7.718 |
0.000 |
y |
-7.718 |
-24.541 |
0.000 |
z |
0.000 |
0.000 |
-23.254 |
|
Traceless |
| x | y | z |
x |
2.797 |
-7.718 |
0.000 |
y |
-7.718 |
-2.363 |
0.000 |
z |
0.000 |
0.000 |
-0.434 |
|
Polar |
3z2-r2 | -0.867 |
x2-y2 | 3.440 |
xy | -7.718 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.288 |
-1.313 |
0.000 |
y |
-1.313 |
11.380 |
0.000 |
z |
0.000 |
0.000 |
3.661 |
<r2> (average value of r
2) Å
2
<r2> |
79.257 |
(<r2>)1/2 |
8.903 |