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 |
3740 |
3541 |
24.39 |
|
|
|
2 |
A |
3365 |
3185 |
18.35 |
|
|
|
3 |
A |
3196 |
3025 |
16.34 |
|
|
|
4 |
A |
1511 |
1431 |
4.47 |
|
|
|
5 |
A |
1364 |
1291 |
27.59 |
|
|
|
6 |
A |
1182 |
1119 |
89.09 |
|
|
|
7 |
A |
1054 |
998 |
74.50 |
|
|
|
8 |
A |
536 |
507 |
188.16 |
|
|
|
9 |
A |
387 |
366 |
52.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8167.5 cm
-1
Scaled (by 0.9466) Zero Point Vibrational Energy (zpe) 7731.3 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 mPW1PW91/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.124 |
|
|
|
2 |
O |
-0.585 |
|
|
|
3 |
H |
0.172 |
|
|
|
4 |
H |
0.145 |
|
|
|
5 |
H |
0.392 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.196 |
1.842 |
0.107 |
1.855 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.144 |
2.472 |
-0.698 |
y |
2.472 |
-10.932 |
-0.038 |
z |
-0.698 |
-0.038 |
-13.932 |
|
Traceless |
| x | y | z |
x |
1.288 |
2.472 |
-0.698 |
y |
2.472 |
1.606 |
-0.038 |
z |
-0.698 |
-0.038 |
-2.894 |
|
Polar |
3z2-r2 | -5.788 |
x2-y2 | -0.212 |
xy | 2.472 |
xz | -0.698 |
yz | -0.038 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.686 |
0.153 |
-0.033 |
y |
0.153 |
2.100 |
-0.011 |
z |
-0.033 |
-0.011 |
0.953 |
<r2> (average value of r
2) Å
2
<r2> |
20.740 |
(<r2>)1/2 |
4.554 |