Vibrational Frequencies calculated at B3PW91/6-31G(2df,p)
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 |
3840 |
3691 |
15.56 |
|
|
|
2 |
A1 |
1878 |
1806 |
449.61 |
|
|
|
3 |
A1 |
1298 |
1248 |
36.24 |
|
|
|
4 |
A1 |
997 |
959 |
10.60 |
|
|
|
5 |
A1 |
547 |
526 |
7.07 |
|
|
|
6 |
A2 |
539 |
518 |
0.00 |
|
|
|
7 |
B1 |
811 |
780 |
55.76 |
|
|
|
8 |
B1 |
612 |
588 |
197.23 |
|
|
|
9 |
B2 |
3836 |
3688 |
162.08 |
|
|
|
10 |
B2 |
1492 |
1435 |
133.42 |
|
|
|
11 |
B2 |
1166 |
1121 |
405.19 |
|
|
|
12 |
B2 |
600 |
577 |
51.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8807.7 cm
-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 8467.8 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 B3PW91/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.527 |
|
|
|
2 |
O |
-0.419 |
|
|
|
3 |
O |
-0.388 |
|
|
|
4 |
O |
-0.388 |
|
|
|
5 |
H |
0.334 |
|
|
|
6 |
H |
0.334 |
|
|
|
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 |
-0.221 |
0.221 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.486 |
0.000 |
0.000 |
y |
0.000 |
-13.790 |
0.000 |
z |
0.000 |
0.000 |
-27.578 |
|
Traceless |
| x | y | z |
x |
-0.802 |
0.000 |
0.000 |
y |
0.000 |
10.743 |
0.000 |
z |
0.000 |
0.000 |
-9.940 |
|
Polar |
3z2-r2 | -19.881 |
x2-y2 | -7.697 |
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 |
2.014 |
0.000 |
0.000 |
y |
0.000 |
3.846 |
0.000 |
z |
0.000 |
0.000 |
3.427 |
<r2> (average value of r
2) Å
2
<r2> |
59.723 |
(<r2>)1/2 |
7.728 |