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 |
3365 |
3203 |
0.71 |
|
|
|
| 2 |
A1 |
1953 |
1859 |
722.74 |
|
|
|
| 3 |
A1 |
1700 |
1618 |
4.35 |
|
|
|
| 4 |
A1 |
1217 |
1159 |
169.78 |
|
|
|
| 5 |
A1 |
1140 |
1085 |
9.23 |
|
|
|
| 6 |
A1 |
926 |
882 |
28.88 |
|
|
|
| 7 |
A1 |
747 |
711 |
3.69 |
|
|
|
| 8 |
A2 |
835 |
794 |
0.00 |
|
|
|
| 9 |
A2 |
577 |
549 |
0.00 |
|
|
|
| 10 |
B1 |
783 |
745 |
0.12 |
|
|
|
| 11 |
B1 |
726 |
691 |
102.66 |
|
|
|
| 12 |
B1 |
244 |
232 |
0.75 |
|
|
|
| 13 |
B2 |
3340 |
3179 |
12.38 |
|
|
|
| 14 |
B2 |
1385 |
1318 |
38.49 |
|
|
|
| 15 |
B2 |
1122 |
1068 |
106.16 |
|
|
|
| 16 |
B2 |
1077 |
1025 |
27.56 |
|
|
|
| 17 |
B2 |
913 |
869 |
0.80 |
|
|
|
| 18 |
B2 |
527 |
502 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11287.4 cm
-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 10743.4 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 |
0.732 |
|
|
|
| 2 |
O |
-0.499 |
|
|
|
| 3 |
O |
-0.331 |
|
|
|
| 4 |
O |
-0.331 |
|
|
|
| 5 |
C |
0.011 |
|
|
|
| 6 |
C |
0.011 |
|
|
|
| 7 |
H |
0.202 |
|
|
|
| 8 |
H |
0.202 |
|
|
|
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 |
-4.896 |
4.896 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-33.290 |
0.000 |
0.000 |
| y |
0.000 |
-32.791 |
0.000 |
| z |
0.000 |
0.000 |
-33.715 |
|
| Traceless |
| | x | y | z |
| x |
-0.037 |
0.000 |
0.000 |
| y |
0.000 |
0.711 |
0.000 |
| z |
0.000 |
0.000 |
-0.674 |
|
| Polar |
| 3z2-r2 | -1.349 |
| x2-y2 | -0.498 |
| 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 |
3.830 |
0.000 |
0.000 |
| y |
0.000 |
6.223 |
0.000 |
| z |
0.000 |
0.000 |
7.820 |
<r2> (average value of r
2) Å
2
| <r2> |
114.231 |
| (<r2>)1/2 |
10.688 |