Vibrational Frequencies calculated at PBEPBEultrafine/cc-pVDZ
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 |
3377 |
3358 |
0.00 |
|
|
|
2 |
Ag |
1781 |
1771 |
0.00 |
|
|
|
3 |
Ag |
1428 |
1420 |
0.00 |
|
|
|
4 |
Ag |
1195 |
1188 |
0.00 |
|
|
|
5 |
Ag |
809 |
805 |
0.00 |
|
|
|
6 |
Ag |
556 |
553 |
0.00 |
|
|
|
7 |
Ag |
383 |
381 |
0.00 |
|
|
|
8 |
Au |
753 |
748 |
155.60 |
|
|
|
9 |
Au |
442 |
439 |
33.86 |
|
|
|
10 |
Au |
143 |
142 |
4.67 |
|
|
|
11 |
Bg |
803 |
798 |
0.00 |
|
|
|
12 |
Bg |
751 |
747 |
0.00 |
|
|
|
13 |
Bu |
3384 |
3364 |
261.02 |
|
|
|
14 |
Bu |
1812 |
1802 |
348.35 |
|
|
|
15 |
Bu |
1329 |
1321 |
737.97 |
|
|
|
16 |
Bu |
1187 |
1180 |
8.14 |
|
|
|
17 |
Bu |
644 |
640 |
18.64 |
|
|
|
18 |
Bu |
247 |
245 |
60.65 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10511.5 cm
-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 10450.5 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 PBEPBEultrafine/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.122 |
|
|
|
2 |
C |
0.122 |
|
|
|
3 |
O |
-0.087 |
|
|
|
4 |
O |
-0.087 |
|
|
|
5 |
O |
-0.200 |
|
|
|
6 |
O |
-0.200 |
|
|
|
7 |
H |
0.165 |
|
|
|
8 |
H |
0.165 |
|
|
|
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 |
-30.207 |
3.280 |
0.000 |
y |
3.280 |
-40.682 |
0.000 |
z |
0.000 |
0.000 |
-31.252 |
|
Traceless |
| x | y | z |
x |
5.760 |
3.280 |
0.000 |
y |
3.280 |
-9.952 |
0.000 |
z |
0.000 |
0.000 |
4.193 |
|
Polar |
3z2-r2 | 8.385 |
x2-y2 | 10.475 |
xy | 3.280 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.526 |
-0.145 |
0.000 |
y |
-0.145 |
4.968 |
0.000 |
z |
0.000 |
0.000 |
2.405 |
<r2> (average value of r
2) Å
2
<r2> |
135.147 |
(<r2>)1/2 |
11.625 |