Vibrational Frequencies calculated at PBEPBE/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 |
A1 |
3671 |
3633 |
4.56 |
|
|
|
2 |
A1 |
1804 |
1785 |
458.11 |
|
|
|
3 |
A1 |
1280 |
1267 |
23.48 |
|
|
|
4 |
A1 |
949 |
940 |
14.09 |
|
|
|
5 |
A1 |
531 |
525 |
5.70 |
|
|
|
6 |
A2 |
528 |
523 |
0.00 |
|
|
|
7 |
B1 |
770 |
762 |
64.63 |
|
|
|
8 |
B1 |
618 |
612 |
224.09 |
|
|
|
9 |
B2 |
3668 |
3630 |
98.12 |
|
|
|
10 |
B2 |
1431 |
1416 |
85.30 |
|
|
|
11 |
B2 |
1130 |
1118 |
486.75 |
|
|
|
12 |
B2 |
584 |
578 |
48.47 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8481.2 cm
-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 8393.0 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 PBEPBE/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.423 |
|
|
|
2 |
O |
-0.334 |
|
|
|
3 |
O |
-0.444 |
|
|
|
4 |
O |
-0.444 |
|
|
|
5 |
H |
0.399 |
|
|
|
6 |
H |
0.399 |
|
|
|
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 |
0.066 |
0.066 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.077 |
0.000 |
0.000 |
y |
0.000 |
-13.868 |
0.000 |
z |
0.000 |
0.000 |
-28.669 |
|
Traceless |
| x | y | z |
x |
-0.809 |
0.000 |
0.000 |
y |
0.000 |
11.505 |
0.000 |
z |
0.000 |
0.000 |
-10.696 |
|
Polar |
3z2-r2 | -21.392 |
x2-y2 | -8.210 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.703 |
0.000 |
0.000 |
y |
0.000 |
3.972 |
0.000 |
z |
0.000 |
0.000 |
3.462 |
<r2> (average value of r
2) Å
2
<r2> |
61.009 |
(<r2>)1/2 |
7.811 |