Vibrational Frequencies calculated at B2PLYP/6-31+G**
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 |
3683 |
3508 |
0.00 |
|
|
|
2 |
Ag |
1821 |
1734 |
0.00 |
|
|
|
3 |
Ag |
1449 |
1380 |
0.00 |
|
|
|
4 |
Ag |
1224 |
1166 |
0.00 |
|
|
|
5 |
Ag |
826 |
787 |
0.00 |
|
|
|
6 |
Ag |
560 |
533 |
0.00 |
|
|
|
7 |
Ag |
409 |
390 |
0.00 |
|
|
|
8 |
Au |
690 |
657 |
217.59 |
|
|
|
9 |
Au |
458 |
436 |
66.19 |
|
|
|
10 |
Au |
119 |
113 |
6.85 |
|
|
|
11 |
Bg |
792 |
754 |
0.00 |
|
|
|
12 |
Bg |
676 |
644 |
0.00 |
|
|
|
13 |
Bu |
3686 |
3511 |
270.49 |
|
|
|
14 |
Bu |
1840 |
1753 |
459.50 |
|
|
|
15 |
Bu |
1332 |
1269 |
820.46 |
|
|
|
16 |
Bu |
1208 |
1150 |
9.28 |
|
|
|
17 |
Bu |
663 |
631 |
22.07 |
|
|
|
18 |
Bu |
264 |
252 |
53.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10849.7 cm
-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 10333.2 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 B2PLYP/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.516 |
|
|
|
2 |
C |
0.516 |
|
|
|
3 |
O |
-0.426 |
|
|
|
4 |
O |
-0.426 |
|
|
|
5 |
O |
-0.472 |
|
|
|
6 |
O |
-0.472 |
|
|
|
7 |
H |
0.382 |
|
|
|
8 |
H |
0.382 |
|
|
|
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 |
-30.949 |
3.821 |
0.000 |
y |
3.821 |
-43.943 |
0.000 |
z |
0.000 |
0.000 |
-32.414 |
|
Traceless |
| x | y | z |
x |
7.230 |
3.821 |
0.000 |
y |
3.821 |
-12.262 |
0.000 |
z |
0.000 |
0.000 |
5.032 |
|
Polar |
3z2-r2 | 10.064 |
x2-y2 | 12.994 |
xy | 3.821 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.341 |
-0.377 |
0.000 |
y |
-0.377 |
5.731 |
0.000 |
z |
0.000 |
0.000 |
3.357 |
<r2> (average value of r
2) Å
2
<r2> |
136.620 |
(<r2>)1/2 |
11.688 |