Vibrational Frequencies calculated at PBE1PBE/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 |
3093 |
2967 |
0.00 |
|
|
|
2 |
Ag |
3074 |
2949 |
0.00 |
|
|
|
3 |
Ag |
1746 |
1675 |
0.00 |
|
|
|
4 |
Ag |
1501 |
1440 |
0.00 |
|
|
|
5 |
Ag |
1414 |
1356 |
0.00 |
|
|
|
6 |
Ag |
1297 |
1245 |
0.00 |
|
|
|
7 |
Ag |
700 |
672 |
0.00 |
|
|
|
8 |
Ag |
215 |
206 |
0.00 |
|
|
|
9 |
Ag |
176 |
169 |
0.00 |
|
|
|
10 |
Au |
1121 |
1075 |
91.13 |
|
|
|
11 |
Au |
1022 |
980 |
155.00 |
|
|
|
12 |
Au |
192 |
184 |
8.99 |
|
|
|
13 |
Au |
78 |
75 |
2.17 |
|
|
|
14 |
Bg |
1092 |
1048 |
0.00 |
|
|
|
15 |
Bg |
1005 |
964 |
0.00 |
|
|
|
16 |
Bg |
281 |
270 |
0.00 |
|
|
|
17 |
Bu |
3207 |
3077 |
2269.91 |
|
|
|
18 |
Bu |
3080 |
2955 |
562.62 |
|
|
|
19 |
Bu |
1828 |
1754 |
832.81 |
|
|
|
20 |
Bu |
1465 |
1406 |
2.97 |
|
|
|
21 |
Bu |
1415 |
1358 |
56.91 |
|
|
|
22 |
Bu |
1297 |
1244 |
320.22 |
|
|
|
23 |
Bu |
735 |
705 |
45.82 |
|
|
|
24 |
Bu |
291 |
280 |
76.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15663.2 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 15027.3 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 PBE1PBE/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.279 |
|
|
|
2 |
C |
0.279 |
|
|
|
3 |
O |
-0.406 |
|
|
|
4 |
O |
-0.406 |
|
|
|
5 |
O |
-0.288 |
|
|
|
6 |
O |
-0.288 |
|
|
|
7 |
H |
0.121 |
|
|
|
8 |
H |
0.121 |
|
|
|
9 |
H |
0.294 |
|
|
|
10 |
H |
0.294 |
|
|
|
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 |
-30.567 |
-6.655 |
0.000 |
y |
-6.655 |
-37.073 |
0.000 |
z |
0.000 |
0.000 |
-33.308 |
|
Traceless |
| x | y | z |
x |
4.624 |
-6.655 |
0.000 |
y |
-6.655 |
-5.136 |
0.000 |
z |
0.000 |
0.000 |
0.512 |
|
Polar |
3z2-r2 | 1.024 |
x2-y2 | 6.506 |
xy | -6.655 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.240 |
-0.682 |
0.000 |
y |
-0.682 |
6.563 |
0.000 |
z |
0.000 |
0.000 |
2.866 |
<r2> (average value of r
2) Å
2
<r2> |
180.158 |
(<r2>)1/2 |
13.422 |