Vibrational Frequencies calculated at ROHF/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 |
3164 |
2887 |
0.00 |
|
|
|
2 |
Ag |
2037 |
1859 |
0.00 |
|
|
|
3 |
Ag |
1494 |
1363 |
0.00 |
|
|
|
4 |
Ag |
1175 |
1072 |
0.00 |
|
|
|
5 |
Ag |
609 |
555 |
0.00 |
|
|
|
6 |
Au |
909 |
829 |
0.05 |
|
|
|
7 |
Au |
151 |
138 |
43.94 |
|
|
|
8 |
Bg |
1196 |
1091 |
0.00 |
|
|
|
9 |
Bu |
3162 |
2886 |
117.21 |
|
|
|
10 |
Bu |
2000 |
1825 |
321.13 |
|
|
|
11 |
Bu |
1448 |
1321 |
20.91 |
|
|
|
12 |
Bu |
370 |
337 |
68.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8856.3 cm
-1
Scaled (by 0.9126) Zero Point Vibrational Energy (zpe) 8082.2 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 ROHF/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.232 |
|
|
|
2 |
C |
0.232 |
|
|
|
3 |
H |
0.103 |
|
|
|
4 |
H |
0.103 |
|
|
|
5 |
O |
-0.335 |
|
|
|
6 |
O |
-0.335 |
|
|
|
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 |
-20.725 |
-3.593 |
-0.001 |
y |
-3.593 |
-31.471 |
-0.004 |
z |
-0.001 |
-0.004 |
-21.019 |
|
Traceless |
| x | y | z |
x |
5.520 |
-3.593 |
-0.001 |
y |
-3.593 |
-10.599 |
-0.004 |
z |
-0.001 |
-0.004 |
5.079 |
|
Polar |
3z2-r2 | 10.159 |
x2-y2 | 10.746 |
xy | -3.593 |
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> |
73.461 |
(<r2>)1/2 |
8.571 |