Vibrational Frequencies calculated at TPSSh/aug-cc-pVTZ
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 |
3573 |
3449 |
0.00 |
|
|
|
2 |
Ag |
1806 |
1743 |
0.00 |
|
|
|
3 |
Ag |
1428 |
1379 |
0.00 |
|
|
|
4 |
Ag |
1212 |
1170 |
0.00 |
|
|
|
5 |
Ag |
817 |
789 |
0.00 |
|
|
|
6 |
Ag |
559 |
539 |
0.00 |
|
|
|
7 |
Ag |
393 |
379 |
0.00 |
|
|
|
8 |
Au |
734 |
709 |
170.74 |
|
|
|
9 |
Au |
455 |
439 |
45.84 |
|
|
|
10 |
Au |
129 |
124 |
6.16 |
|
|
|
11 |
Bg |
829 |
800 |
0.00 |
|
|
|
12 |
Bg |
731 |
706 |
0.00 |
|
|
|
13 |
Bu |
3576 |
3452 |
237.22 |
|
|
|
14 |
Bu |
1835 |
1772 |
461.60 |
|
|
|
15 |
Bu |
1328 |
1282 |
778.82 |
|
|
|
16 |
Bu |
1195 |
1154 |
17.86 |
|
|
|
17 |
Bu |
661 |
638 |
21.55 |
|
|
|
18 |
Bu |
247 |
238 |
55.35 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10754.8 cm
-1
Scaled (by 0.9652) Zero Point Vibrational Energy (zpe) 10380.5 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 TPSSh/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.656 |
|
|
|
2 |
C |
0.656 |
|
|
|
3 |
O |
-0.306 |
|
|
|
4 |
O |
-0.306 |
|
|
|
5 |
O |
-0.578 |
|
|
|
6 |
O |
-0.578 |
|
|
|
7 |
H |
0.229 |
|
|
|
8 |
H |
0.229 |
|
|
|
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
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.540 |
-0.234 |
0.000 |
y |
-0.234 |
6.346 |
0.000 |
z |
0.000 |
0.000 |
3.884 |
<r2> (average value of r
2) Å
2
<r2> |
134.895 |
(<r2>)1/2 |
11.614 |