Vibrational Frequencies calculated at LSDA/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 |
3010 |
2954 |
0.00 |
|
|
|
2 |
Ag |
1933 |
1897 |
0.00 |
|
|
|
3 |
Ag |
1587 |
1557 |
0.00 |
|
|
|
4 |
Ag |
1400 |
1374 |
0.00 |
|
|
|
5 |
Ag |
1380 |
1355 |
0.00 |
|
|
|
6 |
Ag |
1148 |
1127 |
0.00 |
|
|
|
7 |
Ag |
701 |
688 |
0.00 |
|
|
|
8 |
Ag |
329 |
323 |
0.00 |
|
|
|
9 |
Ag |
174 |
171 |
0.00 |
|
|
|
10 |
Au |
1260 |
1236 |
201.38 |
|
|
|
11 |
Au |
1019 |
1000 |
8.17 |
|
|
|
12 |
Au |
216 |
212 |
10.59 |
|
|
|
13 |
Au |
85 |
83 |
0.35 |
|
|
|
14 |
Bg |
1214 |
1192 |
0.00 |
|
|
|
15 |
Bg |
1026 |
1007 |
0.00 |
|
|
|
16 |
Bg |
308 |
302 |
0.00 |
|
|
|
17 |
Bu |
3008 |
2952 |
59.77 |
|
|
|
18 |
Bu |
2106 |
2067 |
5586.01 |
|
|
|
19 |
Bu |
1782 |
1748 |
739.84 |
|
|
|
20 |
Bu |
1481 |
1453 |
61.73 |
|
|
|
21 |
Bu |
1389 |
1363 |
92.26 |
|
|
|
22 |
Bu |
1344 |
1318 |
103.26 |
|
|
|
23 |
Bu |
776 |
761 |
18.45 |
|
|
|
24 |
Bu |
499 |
490 |
103.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14586.2 cm
-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 14313.4 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 LSDA/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.318 |
|
|
|
2 |
C |
0.318 |
|
|
|
3 |
O |
-0.435 |
|
|
|
4 |
O |
-0.435 |
|
|
|
5 |
O |
-0.418 |
|
|
|
6 |
O |
-0.418 |
|
|
|
7 |
H |
0.146 |
|
|
|
8 |
H |
0.146 |
|
|
|
9 |
H |
0.389 |
|
|
|
10 |
H |
0.389 |
|
|
|
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 |
-27.586 |
-0.404 |
0.000 |
y |
-0.404 |
-40.539 |
0.000 |
z |
0.000 |
0.000 |
-33.284 |
|
Traceless |
| x | y | z |
x |
9.325 |
-0.404 |
0.000 |
y |
-0.404 |
-10.104 |
0.000 |
z |
0.000 |
0.000 |
0.779 |
|
Polar |
3z2-r2 | 1.558 |
x2-y2 | 12.953 |
xy | -0.404 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.471 |
-0.215 |
0.000 |
y |
-0.215 |
5.818 |
0.000 |
z |
0.000 |
0.000 |
2.616 |
<r2> (average value of r
2) Å
2
<r2> |
167.057 |
(<r2>)1/2 |
12.925 |