Vibrational Frequencies calculated at BLYP/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 |
3485 |
3467 |
0.00 |
|
|
|
2 |
Ag |
1735 |
1726 |
0.00 |
|
|
|
3 |
Ag |
1360 |
1352 |
0.00 |
|
|
|
4 |
Ag |
1157 |
1151 |
0.00 |
|
|
|
5 |
Ag |
775 |
770 |
0.00 |
|
|
|
6 |
Ag |
533 |
530 |
0.00 |
|
|
|
7 |
Ag |
384 |
382 |
0.00 |
|
|
|
8 |
Au |
682 |
678 |
192.65 |
|
|
|
9 |
Au |
434 |
432 |
56.92 |
|
|
|
10 |
Au |
117 |
117 |
6.75 |
|
|
|
11 |
Bg |
769 |
765 |
0.00 |
|
|
|
12 |
Bg |
669 |
665 |
0.00 |
|
|
|
13 |
Bu |
3487 |
3468 |
207.70 |
|
|
|
14 |
Bu |
1765 |
1755 |
419.16 |
|
|
|
15 |
Bu |
1273 |
1266 |
749.72 |
|
|
|
16 |
Bu |
1143 |
1137 |
35.16 |
|
|
|
17 |
Bu |
634 |
631 |
19.71 |
|
|
|
18 |
Bu |
246 |
245 |
53.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10322.6 cm
-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 10267.8 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 BLYP/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.464 |
|
|
|
2 |
C |
0.464 |
|
|
|
3 |
O |
-0.374 |
|
|
|
4 |
O |
-0.374 |
|
|
|
5 |
O |
-0.456 |
|
|
|
6 |
O |
-0.456 |
|
|
|
7 |
H |
0.366 |
|
|
|
8 |
H |
0.366 |
|
|
|
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 |
-31.113 |
3.892 |
0.000 |
y |
3.892 |
-43.743 |
0.000 |
z |
0.000 |
0.000 |
-32.579 |
|
Traceless |
| x | y | z |
x |
7.048 |
3.892 |
0.000 |
y |
3.892 |
-11.897 |
0.000 |
z |
0.000 |
0.000 |
4.849 |
|
Polar |
3z2-r2 | 9.698 |
x2-y2 | 12.630 |
xy | 3.892 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.790 |
-0.283 |
0.000 |
y |
-0.283 |
6.326 |
0.000 |
z |
0.000 |
0.000 |
3.552 |
<r2> (average value of r
2) Å
2
<r2> |
139.228 |
(<r2>)1/2 |
11.800 |