Vibrational Frequencies calculated at ROHF/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 |
3200 |
2734 |
0.00 |
|
|
|
2 |
Ag |
2053 |
1755 |
0.00 |
|
|
|
3 |
Ag |
1499 |
1281 |
0.00 |
|
|
|
4 |
Ag |
1186 |
1013 |
0.00 |
|
|
|
5 |
Ag |
612 |
523 |
0.00 |
|
|
|
6 |
Au |
909 |
777 |
0.26 |
|
|
|
7 |
Au |
155 |
132 |
46.21 |
|
|
|
8 |
Bg |
1197 |
1023 |
0.00 |
|
|
|
9 |
Bu |
3197 |
2732 |
105.06 |
|
|
|
10 |
Bu |
2014 |
1722 |
284.30 |
|
|
|
11 |
Bu |
1458 |
1246 |
22.14 |
|
|
|
12 |
Bu |
371 |
317 |
69.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8925.3 cm
-1
Scaled (by 0.8546) Zero Point Vibrational Energy (zpe) 7627.6 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 ROHF/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.287 |
|
|
|
2 |
C |
0.287 |
|
|
|
3 |
H |
0.149 |
|
|
|
4 |
H |
0.149 |
|
|
|
5 |
O |
-0.435 |
|
|
|
6 |
O |
-0.435 |
|
|
|
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 |
-20.553 |
-3.617 |
-0.001 |
y |
-3.617 |
-31.376 |
-0.004 |
z |
-0.001 |
-0.004 |
-20.951 |
|
Traceless |
| x | y | z |
x |
5.611 |
-3.617 |
-0.001 |
y |
-3.617 |
-10.624 |
-0.004 |
z |
-0.001 |
-0.004 |
5.013 |
|
Polar |
3z2-r2 | 10.026 |
x2-y2 | 10.823 |
xy | -3.617 |
xz | -0.001 |
yz | -0.004 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
73.501 |
(<r2>)1/2 |
8.573 |