Vibrational Frequencies calculated at mPW1PW91/6-31G*
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' |
3308 |
3137 |
40.53 |
461.56 |
0.32 |
0.49 |
2 |
A' |
1423 |
1349 |
46.97 |
9.73 |
0.65 |
0.79 |
3 |
A' |
1156 |
1097 |
91.38 |
40.84 |
0.45 |
0.62 |
Unscaled Zero Point Vibrational Energy (zpe) 2943.3 cm
-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 2791.2 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 mPW1PW91/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.002 |
|
|
|
2 |
O |
-0.432 |
|
|
|
3 |
H |
0.429 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.692 |
-2.114 |
0.000 |
2.708 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.605 |
1.588 |
0.000 |
y |
1.588 |
-12.888 |
0.000 |
z |
0.000 |
0.000 |
-10.888 |
|
Traceless |
| x | y | z |
x |
1.283 |
1.588 |
0.000 |
y |
1.588 |
-2.141 |
0.000 |
z |
0.000 |
0.000 |
0.858 |
|
Polar |
3z2-r2 | 1.717 |
x2-y2 | 2.283 |
xy | 1.588 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.745 |
0.428 |
0.000 |
y |
0.428 |
2.510 |
0.000 |
z |
0.000 |
0.000 |
1.334 |
<r2> (average value of r
2) Å
2
<r2> |
14.350 |
(<r2>)1/2 |
3.788 |