Vibrational Frequencies calculated at LSDA/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 |
3242 |
2903 |
0.00 |
|
|
|
2 |
Ag |
2386 |
2137 |
0.00 |
|
|
|
3 |
Ag |
1774 |
1589 |
0.00 |
|
|
|
4 |
Ag |
1486 |
1331 |
0.00 |
|
|
|
5 |
Ag |
1348 |
1207 |
0.00 |
|
|
|
6 |
Ag |
1315 |
1178 |
0.00 |
|
|
|
7 |
Ag |
706 |
633 |
0.00 |
|
|
|
8 |
Ag |
534 |
478 |
0.00 |
|
|
|
9 |
Ag |
255 |
229 |
0.00 |
|
|
|
10 |
Au |
1438 |
1288 |
169.14 |
|
|
|
11 |
Au |
935 |
837 |
1.74 |
|
|
|
12 |
Au |
249 |
223 |
3.17 |
|
|
|
13 |
Au |
95 |
85 |
0.00 |
|
|
|
14 |
Bg |
1438 |
1288 |
0.00 |
|
|
|
15 |
Bg |
957 |
857 |
0.00 |
|
|
|
16 |
Bg |
344 |
308 |
0.00 |
|
|
|
17 |
Bu |
3240 |
2902 |
2.41 |
|
|
|
18 |
Bu |
2955 |
2646 |
5218.57 |
|
|
|
19 |
Bu |
1794 |
1607 |
107.20 |
|
|
|
20 |
Bu |
1708 |
1529 |
109.59 |
|
|
|
21 |
Bu |
1420 |
1272 |
40.61 |
|
|
|
22 |
Bu |
1324 |
1186 |
62.72 |
|
|
|
23 |
Bu |
760 |
681 |
4.83 |
|
|
|
24 |
Bu |
642 |
575 |
0.83 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16172.9 cm
-1
Scaled (by 0.8955) Zero Point Vibrational Energy (zpe) 14482.8 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 LSDA/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.093 |
|
|
|
2 |
C |
0.093 |
|
|
|
3 |
O |
-0.203 |
|
|
|
4 |
O |
-0.203 |
|
|
|
5 |
O |
-0.203 |
|
|
|
6 |
O |
-0.203 |
|
|
|
7 |
H |
0.104 |
|
|
|
8 |
H |
0.104 |
|
|
|
9 |
H |
0.209 |
|
|
|
10 |
H |
0.209 |
|
|
|
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 |
-36.599 |
0.006 |
0.000 |
y |
0.006 |
-27.752 |
0.000 |
z |
0.000 |
0.000 |
-29.936 |
|
Traceless |
| x | y | z |
x |
-7.754 |
0.006 |
0.000 |
y |
0.006 |
5.515 |
0.000 |
z |
0.000 |
0.000 |
2.239 |
|
Polar |
3z2-r2 | 4.478 |
x2-y2 | -8.846 |
xy | 0.006 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.884 |
0.000 |
0.000 |
y |
0.000 |
5.194 |
0.000 |
z |
0.000 |
0.000 |
0.807 |
<r2> (average value of r
2) Å
2
<r2> |
167.466 |
(<r2>)1/2 |
12.941 |