Vibrational Frequencies calculated at PBE1PBE/6-311G*
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' |
3297 |
3160 |
61.18 |
623.11 |
0.33 |
0.50 |
2 |
A' |
1423 |
1364 |
45.61 |
18.73 |
0.49 |
0.66 |
3 |
A' |
1170 |
1122 |
89.20 |
53.32 |
0.45 |
0.62 |
Unscaled Zero Point Vibrational Energy (zpe) 2945.2 cm
-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 2823.0 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/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.059 |
|
|
|
2 |
O |
-0.350 |
|
|
|
3 |
H |
0.409 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.766 |
-2.242 |
0.000 |
2.854 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.002 |
1.666 |
0.000 |
y |
1.666 |
-13.208 |
0.000 |
z |
0.000 |
0.000 |
-11.182 |
|
Traceless |
| x | y | z |
x |
1.192 |
1.666 |
0.000 |
y |
1.666 |
-2.115 |
0.000 |
z |
0.000 |
0.000 |
0.923 |
|
Polar |
3z2-r2 | 1.846 |
x2-y2 | 2.205 |
xy | 1.666 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.907 |
0.454 |
0.000 |
y |
0.454 |
2.713 |
0.000 |
z |
0.000 |
0.000 |
1.469 |
<r2> (average value of r
2) Å
2
<r2> |
14.471 |
(<r2>)1/2 |
3.804 |