Vibrational Frequencies calculated at BLYP/6-311G*
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 |
3448 |
3439 |
0.00 |
|
|
|
2 |
Ag |
1745 |
1741 |
0.00 |
|
|
|
3 |
Ag |
1386 |
1383 |
0.00 |
|
|
|
4 |
Ag |
1162 |
1159 |
0.00 |
|
|
|
5 |
Ag |
779 |
777 |
0.00 |
|
|
|
6 |
Ag |
542 |
541 |
0.00 |
|
|
|
7 |
Ag |
391 |
390 |
0.00 |
|
|
|
8 |
Au |
713 |
711 |
206.34 |
|
|
|
9 |
Au |
437 |
436 |
51.67 |
|
|
|
10 |
Au |
127 |
126 |
5.37 |
|
|
|
11 |
Bg |
786 |
784 |
0.00 |
|
|
|
12 |
Bg |
700 |
698 |
0.00 |
|
|
|
13 |
Bu |
3448 |
3440 |
143.18 |
|
|
|
14 |
Bu |
1775 |
1771 |
350.14 |
|
|
|
15 |
Bu |
1307 |
1304 |
775.22 |
|
|
|
16 |
Bu |
1141 |
1138 |
57.11 |
|
|
|
17 |
Bu |
646 |
644 |
21.89 |
|
|
|
18 |
Bu |
259 |
258 |
52.93 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10395.9 cm
-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 10369.9 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/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.299 |
|
|
|
2 |
C |
0.299 |
|
|
|
3 |
O |
-0.417 |
|
|
|
4 |
O |
-0.417 |
|
|
|
5 |
O |
-0.283 |
|
|
|
6 |
O |
-0.283 |
|
|
|
7 |
H |
0.402 |
|
|
|
8 |
H |
0.402 |
|
|
|
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 |
-30.254 |
3.468 |
0.000 |
y |
3.468 |
-42.679 |
0.000 |
z |
0.000 |
0.000 |
-31.768 |
|
Traceless |
| x | y | z |
x |
6.969 |
3.468 |
0.000 |
y |
3.468 |
-11.668 |
0.000 |
z |
0.000 |
0.000 |
4.699 |
|
Polar |
3z2-r2 | 9.397 |
x2-y2 | 12.424 |
xy | 3.468 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.764 |
-0.186 |
0.000 |
y |
-0.186 |
5.093 |
0.000 |
z |
0.000 |
0.000 |
2.547 |
<r2> (average value of r
2) Å
2
<r2> |
137.649 |
(<r2>)1/2 |
11.732 |