Vibrational Frequencies calculated at HF/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 |
4182 |
3782 |
50.72 |
|
|
|
2 |
A |
3395 |
3071 |
36.92 |
|
|
|
3 |
A |
3257 |
2945 |
41.99 |
|
|
|
4 |
A |
1617 |
1462 |
20.46 |
|
|
|
5 |
A |
1488 |
1346 |
60.80 |
|
|
|
6 |
A |
1281 |
1158 |
131.51 |
|
|
|
7 |
A |
1159 |
1048 |
44.88 |
|
|
|
8 |
A |
847 |
766 |
30.54 |
|
|
|
9 |
A |
432 |
391 |
149.48 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8828.5 cm
-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 7984.5 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 HF/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.234 |
|
|
|
2 |
O |
-0.595 |
|
|
|
3 |
H |
0.214 |
|
|
|
4 |
H |
0.189 |
|
|
|
5 |
H |
0.426 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.291 |
1.672 |
0.095 |
1.699 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
-0.312 |
1.637 |
0.014 |
1.667 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.460 |
2.328 |
-0.885 |
y |
2.328 |
-11.043 |
-0.085 |
z |
-0.885 |
-0.085 |
-13.929 |
|
Traceless |
| x | y | z |
x |
1.026 |
2.328 |
-0.885 |
y |
2.328 |
1.652 |
-0.085 |
z |
-0.885 |
-0.085 |
-2.678 |
|
Polar |
3z2-r2 | -5.356 |
x2-y2 | -0.417 |
xy | 2.328 |
xz | -0.885 |
yz | -0.085 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.409 |
0.135 |
-0.086 |
y |
0.135 |
2.152 |
0.007 |
z |
-0.086 |
0.007 |
1.400 |
<r2> (average value of r
2) Å
2
<r2> |
20.241 |
(<r2>)1/2 |
4.499 |