Vibrational Frequencies calculated at PBE1PBE/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 |
3367 |
3210 |
0.11 |
|
|
|
| 2 |
A1 |
1984 |
1891 |
613.65 |
|
|
|
| 3 |
A1 |
1713 |
1633 |
2.07 |
|
|
|
| 4 |
A1 |
1224 |
1167 |
153.26 |
|
|
|
| 5 |
A1 |
1148 |
1094 |
4.86 |
|
|
|
| 6 |
A1 |
930 |
886 |
24.19 |
|
|
|
| 7 |
A1 |
749 |
714 |
2.95 |
|
|
|
| 8 |
A2 |
819 |
780 |
0.00 |
|
|
|
| 9 |
A2 |
578 |
551 |
0.00 |
|
|
|
| 10 |
B1 |
786 |
750 |
0.86 |
|
|
|
| 11 |
B1 |
723 |
689 |
86.58 |
|
|
|
| 12 |
B1 |
248 |
236 |
0.91 |
|
|
|
| 13 |
B2 |
3342 |
3185 |
7.69 |
|
|
|
| 14 |
B2 |
1394 |
1329 |
37.99 |
|
|
|
| 15 |
B2 |
1127 |
1074 |
96.27 |
|
|
|
| 16 |
B2 |
1082 |
1031 |
30.33 |
|
|
|
| 17 |
B2 |
916 |
873 |
1.65 |
|
|
|
| 18 |
B2 |
530 |
505 |
0.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11330.3 cm
-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 10798.9 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 PBE1PBE/6-31G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.820 |
|
|
|
| 2 |
O |
-0.459 |
|
|
|
| 3 |
O |
-0.442 |
|
|
|
| 4 |
O |
-0.442 |
|
|
|
| 5 |
C |
0.036 |
|
|
|
| 6 |
C |
0.036 |
|
|
|
| 7 |
H |
0.225 |
|
|
|
| 8 |
H |
0.225 |
|
|
|
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 |
-4.647 |
4.647 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-32.517 |
0.000 |
0.000 |
| y |
0.000 |
-32.005 |
0.000 |
| z |
0.000 |
0.000 |
-32.598 |
|
| Traceless |
| | x | y | z |
| x |
-0.215 |
0.000 |
0.000 |
| y |
0.000 |
0.553 |
0.000 |
| z |
0.000 |
0.000 |
-0.337 |
|
| Polar |
| 3z2-r2 | -0.675 |
| x2-y2 | -0.512 |
| 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 |
2.576 |
0.000 |
0.000 |
| y |
0.000 |
5.375 |
0.000 |
| z |
0.000 |
0.000 |
6.920 |
<r2> (average value of r
2) Å
2
| <r2> |
113.602 |
| (<r2>)1/2 |
10.658 |