Vibrational Frequencies calculated at PBEPBE/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 |
3263 |
3219 |
0.03 |
|
|
|
| 2 |
A1 |
1896 |
1870 |
511.87 |
|
|
|
| 3 |
A1 |
1632 |
1609 |
2.03 |
|
|
|
| 4 |
A1 |
1160 |
1144 |
111.71 |
|
|
|
| 5 |
A1 |
1095 |
1080 |
11.79 |
|
|
|
| 6 |
A1 |
863 |
851 |
28.38 |
|
|
|
| 7 |
A1 |
714 |
704 |
2.19 |
|
|
|
| 8 |
A2 |
755 |
745 |
0.00 |
|
|
|
| 9 |
A2 |
555 |
547 |
0.00 |
|
|
|
| 10 |
B1 |
733 |
723 |
0.31 |
|
|
|
| 11 |
B1 |
672 |
663 |
73.24 |
|
|
|
| 12 |
B1 |
241 |
238 |
0.79 |
|
|
|
| 13 |
B2 |
3239 |
3194 |
5.77 |
|
|
|
| 14 |
B2 |
1326 |
1308 |
22.18 |
|
|
|
| 15 |
B2 |
1073 |
1058 |
70.64 |
|
|
|
| 16 |
B2 |
980 |
967 |
49.94 |
|
|
|
| 17 |
B2 |
869 |
857 |
0.05 |
|
|
|
| 18 |
B2 |
501 |
494 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10782.8 cm
-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 10635.1 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 PBEPBE/6-31G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.729 |
|
|
|
| 2 |
O |
-0.420 |
|
|
|
| 3 |
O |
-0.397 |
|
|
|
| 4 |
O |
-0.397 |
|
|
|
| 5 |
C |
0.089 |
|
|
|
| 6 |
C |
0.089 |
|
|
|
| 7 |
H |
0.153 |
|
|
|
| 8 |
H |
0.153 |
|
|
|
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 |
-4.330 |
4.330 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-32.576 |
0.000 |
0.000 |
| y |
0.000 |
-31.989 |
0.000 |
| z |
0.000 |
0.000 |
-32.480 |
|
| Traceless |
| | x | y | z |
| x |
-0.341 |
0.000 |
0.000 |
| y |
0.000 |
0.539 |
0.000 |
| z |
0.000 |
0.000 |
-0.198 |
|
| Polar |
| 3z2-r2 | -0.396 |
| x2-y2 | -0.587 |
| 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 |
2.638 |
0.000 |
0.000 |
| y |
0.000 |
5.573 |
0.000 |
| z |
0.000 |
0.000 |
7.472 |
<r2> (average value of r
2) Å
2
| <r2> |
115.865 |
| (<r2>)1/2 |
10.764 |