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 |
A1 |
3365 |
3202 |
0.22 |
|
|
|
| 2 |
A1 |
1982 |
1886 |
617.10 |
|
|
|
| 3 |
A1 |
1712 |
1629 |
2.08 |
|
|
|
| 4 |
A1 |
1223 |
1163 |
151.33 |
|
|
|
| 5 |
A1 |
1146 |
1091 |
7.04 |
|
|
|
| 6 |
A1 |
929 |
884 |
24.74 |
|
|
|
| 7 |
A1 |
749 |
713 |
3.04 |
|
|
|
| 8 |
A2 |
829 |
788 |
0.00 |
|
|
|
| 9 |
A2 |
579 |
551 |
0.00 |
|
|
|
| 10 |
B1 |
788 |
750 |
0.71 |
|
|
|
| 11 |
B1 |
726 |
691 |
86.00 |
|
|
|
| 12 |
B1 |
248 |
236 |
0.93 |
|
|
|
| 13 |
B2 |
3339 |
3177 |
8.94 |
|
|
|
| 14 |
B2 |
1393 |
1326 |
36.97 |
|
|
|
| 15 |
B2 |
1126 |
1072 |
101.26 |
|
|
|
| 16 |
B2 |
1078 |
1026 |
27.75 |
|
|
|
| 17 |
B2 |
916 |
871 |
1.52 |
|
|
|
| 18 |
B2 |
530 |
504 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11328.7 cm
-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 10779.3 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 |
0.831 |
|
|
|
| 2 |
O |
-0.466 |
|
|
|
| 3 |
O |
-0.452 |
|
|
|
| 4 |
O |
-0.452 |
|
|
|
| 5 |
C |
0.088 |
|
|
|
| 6 |
C |
0.088 |
|
|
|
| 7 |
H |
0.182 |
|
|
|
| 8 |
H |
0.182 |
|
|
|
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 |
-4.669 |
4.669 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-32.421 |
0.000 |
0.000 |
| y |
0.000 |
-32.004 |
0.000 |
| z |
0.000 |
0.000 |
-32.537 |
|
| Traceless |
| | x | y | z |
| x |
-0.151 |
0.000 |
0.000 |
| y |
0.000 |
0.475 |
0.000 |
| z |
0.000 |
0.000 |
-0.325 |
|
| Polar |
| 3z2-r2 | -0.649 |
| x2-y2 | -0.417 |
| 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 |
2.592 |
0.000 |
0.000 |
| y |
0.000 |
5.397 |
0.000 |
| z |
0.000 |
0.000 |
6.934 |
<r2> (average value of r
2) Å
2
| <r2> |
113.557 |
| (<r2>)1/2 |
10.656 |