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 |
A1 |
3873 |
3687 |
17.42 |
|
|
|
2 |
A1 |
1870 |
1780 |
594.21 |
|
|
|
3 |
A1 |
1294 |
1232 |
35.12 |
|
|
|
4 |
A1 |
1010 |
962 |
14.74 |
|
|
|
5 |
A1 |
551 |
524 |
7.04 |
|
|
|
6 |
A2 |
537 |
511 |
0.00 |
|
|
|
7 |
B1 |
805 |
766 |
63.17 |
|
|
|
8 |
B1 |
609 |
579 |
240.81 |
|
|
|
9 |
B2 |
3871 |
3684 |
210.73 |
|
|
|
10 |
B2 |
1495 |
1423 |
197.43 |
|
|
|
11 |
B2 |
1180 |
1123 |
415.92 |
|
|
|
12 |
B2 |
604 |
575 |
55.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8849.1 cm
-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 8422.6 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 |
0.639 |
|
|
|
2 |
O |
-0.487 |
|
|
|
3 |
O |
-0.462 |
|
|
|
4 |
O |
-0.462 |
|
|
|
5 |
H |
0.386 |
|
|
|
6 |
H |
0.386 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-0.172 |
0.172 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.404 |
0.000 |
0.000 |
y |
0.000 |
-14.023 |
0.000 |
z |
0.000 |
0.000 |
-29.366 |
|
Traceless |
| x | y | z |
x |
-0.710 |
0.000 |
0.000 |
y |
0.000 |
11.862 |
0.000 |
z |
0.000 |
0.000 |
-11.153 |
|
Polar |
3z2-r2 | -22.305 |
x2-y2 | -8.381 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.301 |
0.000 |
0.000 |
y |
0.000 |
3.980 |
0.000 |
z |
0.000 |
0.000 |
4.056 |
<r2> (average value of r
2) Å
2
<r2> |
60.419 |
(<r2>)1/2 |
7.773 |