Vibrational Frequencies calculated at BLYP/6-31G(2df,p)
| 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 |
3244 |
3226 |
0.05 |
|
|
|
| 2 |
A1 |
1869 |
1859 |
504.44 |
|
|
|
| 3 |
A1 |
1606 |
1597 |
1.40 |
|
|
|
| 4 |
A1 |
1145 |
1138 |
74.43 |
|
|
|
| 5 |
A1 |
1071 |
1066 |
44.31 |
|
|
|
| 6 |
A1 |
843 |
839 |
31.71 |
|
|
|
| 7 |
A1 |
715 |
711 |
2.53 |
|
|
|
| 8 |
A2 |
742 |
738 |
0.00 |
|
|
|
| 9 |
A2 |
557 |
554 |
0.00 |
|
|
|
| 10 |
B1 |
739 |
735 |
0.03 |
|
|
|
| 11 |
B1 |
681 |
678 |
67.84 |
|
|
|
| 12 |
B1 |
240 |
238 |
0.64 |
|
|
|
| 13 |
B2 |
3219 |
3201 |
4.34 |
|
|
|
| 14 |
B2 |
1312 |
1304 |
14.83 |
|
|
|
| 15 |
B2 |
1048 |
1042 |
74.89 |
|
|
|
| 16 |
B2 |
947 |
942 |
36.56 |
|
|
|
| 17 |
B2 |
847 |
842 |
2.59 |
|
|
|
| 18 |
B2 |
497 |
494 |
0.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10659.9 cm
-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 10601.3 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 BLYP/6-31G(2df,p)
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.449 |
|
|
|
| 2 |
O |
-0.332 |
|
|
|
| 3 |
O |
-0.166 |
|
|
|
| 4 |
O |
-0.166 |
|
|
|
| 5 |
C |
-0.041 |
|
|
|
| 6 |
C |
-0.041 |
|
|
|
| 7 |
H |
0.148 |
|
|
|
| 8 |
H |
0.148 |
|
|
|
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 |
-4.177 |
4.177 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-32.363 |
0.000 |
0.000 |
| y |
0.000 |
-31.936 |
0.000 |
| z |
0.000 |
0.000 |
-32.765 |
|
| Traceless |
| | x | y | z |
| x |
-0.013 |
0.000 |
0.000 |
| y |
0.000 |
0.629 |
0.000 |
| z |
0.000 |
0.000 |
-0.616 |
|
| Polar |
| 3z2-r2 | -1.231 |
| x2-y2 | -0.428 |
| 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 |
3.110 |
0.000 |
0.000 |
| y |
0.000 |
5.858 |
0.000 |
| z |
0.000 |
0.000 |
7.712 |
<r2> (average value of r
2) Å
2
| <r2> |
116.198 |
| (<r2>)1/2 |
10.780 |