Vibrational Frequencies calculated at PBEPBE/STO-3G
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 |
3069 |
2804 |
0.00 |
107.88 |
0.34 |
0.51 |
2 |
Ag |
1736 |
1586 |
0.00 |
27.52 |
0.22 |
0.36 |
3 |
Ag |
1399 |
1278 |
0.00 |
18.15 |
0.74 |
0.85 |
4 |
Ag |
980 |
896 |
0.00 |
8.78 |
0.70 |
0.83 |
5 |
Ag |
515 |
470 |
0.00 |
3.61 |
0.43 |
0.60 |
6 |
Au |
723 |
661 |
8.26 |
0.00 |
0.00 |
0.00 |
7 |
Au |
130 |
119 |
6.73 |
0.00 |
0.00 |
0.00 |
8 |
Bg |
953 |
871 |
0.00 |
1.92 |
0.75 |
0.86 |
9 |
Bu |
3069 |
2804 |
80.51 |
0.00 |
0.00 |
0.00 |
10 |
Bu |
1726 |
1577 |
10.18 |
0.00 |
0.00 |
0.00 |
11 |
Bu |
1353 |
1236 |
25.19 |
0.00 |
0.00 |
0.00 |
12 |
Bu |
303 |
277 |
15.95 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 7978.8 cm
-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 7289.4 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 PBEPBE/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.053 |
|
|
|
2 |
C |
0.053 |
|
|
|
3 |
H |
0.074 |
|
|
|
4 |
H |
0.074 |
|
|
|
5 |
O |
-0.127 |
|
|
|
6 |
O |
-0.127 |
|
|
|
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 |
-19.338 |
-1.828 |
0.000 |
y |
-1.828 |
-25.067 |
0.000 |
z |
0.000 |
0.000 |
-19.226 |
|
Traceless |
| x | y | z |
x |
2.809 |
-1.828 |
0.000 |
y |
-1.828 |
-5.785 |
0.000 |
z |
0.000 |
0.000 |
2.976 |
|
Polar |
3z2-r2 | 5.953 |
x2-y2 | 5.729 |
xy | -1.828 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.186 |
0.447 |
0.000 |
y |
0.447 |
3.515 |
0.000 |
z |
0.000 |
0.000 |
0.751 |
<r2> (average value of r
2) Å
2
<r2> |
79.095 |
(<r2>)1/2 |
8.894 |