Vibrational Frequencies calculated at wB97X-D/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 |
3743 |
3566 |
0.00 |
|
|
|
2 |
Ag |
1893 |
1803 |
0.00 |
|
|
|
3 |
Ag |
1477 |
1407 |
0.00 |
|
|
|
4 |
Ag |
1227 |
1168 |
0.00 |
|
|
|
5 |
Ag |
839 |
799 |
0.00 |
|
|
|
6 |
Ag |
566 |
539 |
0.00 |
|
|
|
7 |
Ag |
397 |
378 |
0.00 |
|
|
|
8 |
Au |
702 |
669 |
225.06 |
|
|
|
9 |
Au |
465 |
443 |
67.24 |
|
|
|
10 |
Au |
122 |
116 |
7.26 |
|
|
|
11 |
Bg |
811 |
773 |
0.00 |
|
|
|
12 |
Bg |
693 |
660 |
0.00 |
|
|
|
13 |
Bu |
3747 |
3569 |
285.96 |
|
|
|
14 |
Bu |
1907 |
1817 |
562.14 |
|
|
|
15 |
Bu |
1349 |
1285 |
836.01 |
|
|
|
16 |
Bu |
1228 |
1170 |
13.30 |
|
|
|
17 |
Bu |
675 |
643 |
23.25 |
|
|
|
18 |
Bu |
242 |
231 |
59.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11041.1 cm
-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 10517.8 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 wB97X-D/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.507 |
|
|
|
2 |
C |
0.507 |
|
|
|
3 |
O |
-0.417 |
|
|
|
4 |
O |
-0.417 |
|
|
|
5 |
O |
-0.477 |
|
|
|
6 |
O |
-0.477 |
|
|
|
7 |
H |
0.388 |
|
|
|
8 |
H |
0.388 |
|
|
|
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 |
-30.494 |
4.050 |
0.000 |
y |
4.050 |
-43.401 |
0.000 |
z |
0.000 |
0.000 |
-31.987 |
|
Traceless |
| x | y | z |
x |
7.200 |
4.050 |
0.000 |
y |
4.050 |
-12.160 |
0.000 |
z |
0.000 |
0.000 |
4.960 |
|
Polar |
3z2-r2 | 9.921 |
x2-y2 | 12.907 |
xy | 4.050 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.092 |
-0.275 |
0.000 |
y |
-0.275 |
4.520 |
0.000 |
z |
0.000 |
0.000 |
2.355 |
<r2> (average value of r
2) Å
2
<r2> |
135.349 |
(<r2>)1/2 |
11.634 |