Vibrational Frequencies calculated at B2PLYP/6-31G
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 |
3548 |
3548 |
0.00 |
|
|
|
2 |
Ag |
1728 |
1728 |
0.00 |
|
|
|
3 |
Ag |
1365 |
1365 |
0.00 |
|
|
|
4 |
Ag |
1209 |
1209 |
0.00 |
|
|
|
5 |
Ag |
797 |
797 |
0.00 |
|
|
|
6 |
Ag |
553 |
553 |
0.00 |
|
|
|
7 |
Ag |
411 |
411 |
0.00 |
|
|
|
8 |
Au |
673 |
673 |
336.35 |
|
|
|
9 |
Au |
436 |
436 |
66.82 |
|
|
|
10 |
Au |
127 |
127 |
6.35 |
|
|
|
11 |
Bg |
747 |
747 |
0.00 |
|
|
|
12 |
Bg |
656 |
656 |
0.00 |
|
|
|
13 |
Bu |
3548 |
3548 |
195.17 |
|
|
|
14 |
Bu |
1753 |
1753 |
254.89 |
|
|
|
15 |
Bu |
1260 |
1260 |
804.16 |
|
|
|
16 |
Bu |
1177 |
1177 |
41.83 |
|
|
|
17 |
Bu |
649 |
649 |
19.65 |
|
|
|
18 |
Bu |
266 |
266 |
57.75 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10450.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10450.7 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/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.517 |
|
|
|
2 |
C |
0.517 |
|
|
|
3 |
O |
-0.550 |
|
|
|
4 |
O |
-0.550 |
|
|
|
5 |
O |
-0.393 |
|
|
|
6 |
O |
-0.393 |
|
|
|
7 |
H |
0.426 |
|
|
|
8 |
H |
0.426 |
|
|
|
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 |
-30.044 |
3.750 |
0.000 |
y |
3.750 |
-45.609 |
0.000 |
z |
0.000 |
0.000 |
-31.930 |
|
Traceless |
| x | y | z |
x |
8.726 |
3.750 |
0.000 |
y |
3.750 |
-14.622 |
0.000 |
z |
0.000 |
0.000 |
5.897 |
|
Polar |
3z2-r2 | 11.794 |
x2-y2 | 15.565 |
xy | 3.750 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.762 |
-0.387 |
0.000 |
y |
-0.387 |
4.384 |
0.000 |
z |
0.000 |
0.000 |
1.907 |
<r2> (average value of r
2) Å
2
<r2> |
139.746 |
(<r2>)1/2 |
11.821 |