Vibrational Frequencies calculated at mPW1PW91/6-31+G**
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' |
3447 |
3281 |
34.75 |
379.57 |
0.35 |
0.51 |
2 |
A' |
1423 |
1354 |
87.68 |
7.84 |
0.64 |
0.78 |
3 |
A' |
1130 |
1075 |
93.15 |
28.56 |
0.49 |
0.66 |
Unscaled Zero Point Vibrational Energy (zpe) 2999.8 cm
-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 2855.2 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 mPW1PW91/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.091 |
|
|
|
2 |
O |
-0.284 |
|
|
|
3 |
H |
0.375 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.749 |
-2.238 |
0.000 |
2.840 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.269 |
1.751 |
0.000 |
y |
1.751 |
-13.511 |
0.000 |
z |
0.000 |
0.000 |
-11.446 |
|
Traceless |
| x | y | z |
x |
1.209 |
1.751 |
0.000 |
y |
1.751 |
-2.153 |
0.000 |
z |
0.000 |
0.000 |
0.944 |
|
Polar |
3z2-r2 | 1.888 |
x2-y2 | 2.242 |
xy | 1.751 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.364 |
0.299 |
0.000 |
y |
0.299 |
3.068 |
0.000 |
z |
0.000 |
0.000 |
1.789 |
<r2> (average value of r
2) Å
2
<r2> |
14.714 |
(<r2>)1/2 |
3.836 |