Vibrational Frequencies calculated at PBE1PBE/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 |
3617 |
3478 |
0.00 |
|
|
|
2 |
Ag |
1894 |
1821 |
0.00 |
|
|
|
3 |
Ag |
1509 |
1451 |
0.00 |
|
|
|
4 |
Ag |
1251 |
1203 |
0.00 |
|
|
|
5 |
Ag |
855 |
822 |
0.00 |
|
|
|
6 |
Ag |
578 |
555 |
0.00 |
|
|
|
7 |
Ag |
407 |
391 |
0.00 |
|
|
|
8 |
Au |
741 |
713 |
184.67 |
|
|
|
9 |
Au |
470 |
452 |
45.15 |
|
|
|
10 |
Au |
142 |
136 |
5.66 |
|
|
|
11 |
Bg |
847 |
815 |
0.00 |
|
|
|
12 |
Bg |
742 |
713 |
0.00 |
|
|
|
13 |
Bu |
3624 |
3484 |
298.29 |
|
|
|
14 |
Bu |
1911 |
1837 |
460.05 |
|
|
|
15 |
Bu |
1385 |
1331 |
817.28 |
|
|
|
16 |
Bu |
1244 |
1196 |
9.17 |
|
|
|
17 |
Bu |
679 |
652 |
21.93 |
|
|
|
18 |
Bu |
260 |
250 |
60.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11076.7 cm
-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 10650.2 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.180 |
|
|
|
2 |
C |
0.180 |
|
|
|
3 |
O |
-0.121 |
|
|
|
4 |
O |
-0.121 |
|
|
|
5 |
O |
-0.238 |
|
|
|
6 |
O |
-0.238 |
|
|
|
7 |
H |
0.179 |
|
|
|
8 |
H |
0.179 |
|
|
|
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 |
-30.051 |
3.495 |
0.000 |
y |
3.495 |
-41.167 |
0.000 |
z |
0.000 |
0.000 |
-31.087 |
|
Traceless |
| x | y | z |
x |
6.076 |
3.495 |
0.000 |
y |
3.495 |
-10.598 |
0.000 |
z |
0.000 |
0.000 |
4.522 |
|
Polar |
3z2-r2 | 9.044 |
x2-y2 | 11.116 |
xy | 3.495 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.138 |
-0.253 |
0.000 |
y |
-0.253 |
4.569 |
0.000 |
z |
0.000 |
0.000 |
2.356 |
<r2> (average value of r
2) Å
2
<r2> |
133.075 |
(<r2>)1/2 |
11.536 |