Vibrational Frequencies calculated at mPW1PW91/6-31+G**
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' |
3331 |
3171 |
0.71 |
|
|
|
2 |
A' |
3173 |
3020 |
4.71 |
|
|
|
3 |
A' |
1576 |
1500 |
39.13 |
|
|
|
4 |
A' |
1421 |
1353 |
14.39 |
|
|
|
5 |
A' |
1256 |
1195 |
25.03 |
|
|
|
6 |
A' |
979 |
932 |
114.65 |
|
|
|
7 |
A' |
536 |
510 |
0.03 |
|
|
|
8 |
A" |
943 |
898 |
43.03 |
|
|
|
9 |
A" |
685 |
652 |
5.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6950.5 cm
-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 6615.4 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 mPW1PW91/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
0.116 |
|
|
|
2 |
C |
-0.103 |
|
|
|
3 |
H |
0.206 |
|
|
|
4 |
H |
0.193 |
|
|
|
5 |
O |
-0.412 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
4.430 |
-0.401 |
0.000 |
4.448 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.734 |
-0.563 |
0.000 |
y |
-0.563 |
-16.590 |
0.000 |
z |
0.000 |
0.000 |
-17.525 |
|
Traceless |
| x | y | z |
x |
0.324 |
-0.563 |
0.000 |
y |
-0.563 |
0.539 |
0.000 |
z |
0.000 |
0.000 |
-0.863 |
|
Polar |
3z2-r2 | -1.726 |
x2-y2 | -0.144 |
xy | -0.563 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.366 |
-0.057 |
0.000 |
y |
-0.057 |
2.713 |
0.000 |
z |
0.000 |
0.000 |
1.923 |
<r2> (average value of r
2) Å
2
<r2> |
37.326 |
(<r2>)1/2 |
6.110 |