Vibrational Frequencies calculated at PBE1PBE/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 |
A' |
3343 |
3177 |
0.38 |
|
|
|
2 |
A' |
3189 |
3030 |
2.72 |
|
|
|
3 |
A' |
1573 |
1495 |
33.55 |
|
|
|
4 |
A' |
1424 |
1353 |
13.93 |
|
|
|
5 |
A' |
1265 |
1202 |
25.01 |
|
|
|
6 |
A' |
1028 |
977 |
85.89 |
|
|
|
7 |
A' |
543 |
516 |
0.36 |
|
|
|
8 |
A" |
896 |
852 |
42.64 |
|
|
|
9 |
A" |
693 |
659 |
5.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6977.2 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 6630.4 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 PBE1PBE/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.015 |
|
|
|
2 |
C |
-0.073 |
|
|
|
3 |
H |
0.217 |
|
|
|
4 |
H |
0.216 |
|
|
|
5 |
O |
-0.344 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
3.909 |
-0.411 |
0.000 |
3.931 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.092 |
-0.462 |
0.000 |
y |
-0.462 |
-16.059 |
0.000 |
z |
0.000 |
0.000 |
-17.011 |
|
Traceless |
| x | y | z |
x |
0.443 |
-0.462 |
0.000 |
y |
-0.462 |
0.492 |
0.000 |
z |
0.000 |
0.000 |
-0.935 |
|
Polar |
3z2-r2 | -1.871 |
x2-y2 | -0.033 |
xy | -0.462 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.490 |
-0.076 |
0.000 |
y |
-0.076 |
2.238 |
0.000 |
z |
0.000 |
0.000 |
1.297 |
<r2> (average value of r
2) Å
2
<r2> |
36.846 |
(<r2>)1/2 |
6.070 |