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 |
A' |
3337 |
3208 |
38.97 |
456.03 |
0.32 |
0.48 |
2 |
A' |
1413 |
1358 |
36.07 |
9.05 |
0.69 |
0.82 |
3 |
A' |
1130 |
1086 |
83.38 |
38.86 |
0.42 |
0.59 |
Unscaled Zero Point Vibrational Energy (zpe) 2939.8 cm
-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 2826.3 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 |
-0.139 |
|
|
|
2 |
O |
-0.194 |
|
|
|
3 |
H |
0.333 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.550 |
-2.191 |
0.000 |
2.684 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.638 |
1.483 |
0.000 |
y |
1.483 |
-12.866 |
0.000 |
z |
0.000 |
0.000 |
-10.909 |
|
Traceless |
| x | y | z |
x |
1.249 |
1.483 |
0.000 |
y |
1.483 |
-2.092 |
0.000 |
z |
0.000 |
0.000 |
0.843 |
|
Polar |
3z2-r2 | 1.686 |
x2-y2 | 2.228 |
xy | 1.483 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.927 |
0.415 |
0.000 |
y |
0.415 |
2.649 |
0.000 |
z |
0.000 |
0.000 |
1.570 |
<r2> (average value of r
2) Å
2
<r2> |
14.309 |
(<r2>)1/2 |
3.783 |