Vibrational Frequencies calculated at PBEPBEultrafine/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 |
3651 |
3591 |
24.95 |
|
|
|
2 |
A |
3203 |
3150 |
25.40 |
|
|
|
3 |
A |
3057 |
3006 |
27.13 |
|
|
|
4 |
A |
1461 |
1436 |
8.03 |
|
|
|
5 |
A |
1350 |
1328 |
28.92 |
|
|
|
6 |
A |
1194 |
1174 |
75.34 |
|
|
|
7 |
A |
1043 |
1025 |
47.31 |
|
|
|
8 |
A |
648 |
637 |
69.66 |
|
|
|
9 |
A |
453 |
446 |
90.98 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8029.5 cm
-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 7897.0 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 PBEPBEultrafine/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.196 |
|
|
|
2 |
O |
-0.501 |
|
|
|
3 |
H |
0.158 |
|
|
|
4 |
H |
0.135 |
|
|
|
5 |
H |
0.404 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.149 |
1.498 |
0.246 |
1.525 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.450 |
-2.114 |
0.767 |
y |
-2.114 |
-10.853 |
-0.062 |
z |
0.767 |
-0.062 |
-13.877 |
|
Traceless |
| x | y | z |
x |
0.915 |
-2.114 |
0.767 |
y |
-2.114 |
1.810 |
-0.062 |
z |
0.767 |
-0.062 |
-2.725 |
|
Polar |
3z2-r2 | -5.450 |
x2-y2 | -0.597 |
xy | -2.114 |
xz | 0.767 |
yz | -0.062 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.796 |
-0.154 |
0.061 |
y |
-0.154 |
2.335 |
0.008 |
z |
0.061 |
0.008 |
1.207 |
<r2> (average value of r
2) Å
2
<r2> |
20.595 |
(<r2>)1/2 |
4.538 |