Vibrational Frequencies calculated at B3PW91/6-31G(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 |
3333 |
3204 |
0.06 |
|
|
|
| 2 |
A1 |
1960 |
1885 |
591.60 |
|
|
|
| 3 |
A1 |
1688 |
1623 |
2.17 |
|
|
|
| 4 |
A1 |
1205 |
1158 |
136.56 |
|
|
|
| 5 |
A1 |
1133 |
1089 |
11.29 |
|
|
|
| 6 |
A1 |
916 |
881 |
25.83 |
|
|
|
| 7 |
A1 |
747 |
718 |
3.08 |
|
|
|
| 8 |
A2 |
817 |
786 |
0.00 |
|
|
|
| 9 |
A2 |
585 |
562 |
0.00 |
|
|
|
| 10 |
B1 |
794 |
763 |
1.83 |
|
|
|
| 11 |
B1 |
729 |
701 |
76.60 |
|
|
|
| 12 |
B1 |
248 |
238 |
0.64 |
|
|
|
| 13 |
B2 |
3306 |
3179 |
7.78 |
|
|
|
| 14 |
B2 |
1374 |
1321 |
28.69 |
|
|
|
| 15 |
B2 |
1111 |
1068 |
87.08 |
|
|
|
| 16 |
B2 |
1048 |
1007 |
29.32 |
|
|
|
| 17 |
B2 |
908 |
873 |
0.93 |
|
|
|
| 18 |
B2 |
527 |
507 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11213.3 cm
-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 10780.4 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 B3PW91/6-31G(2df,p)
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.566 |
|
|
|
| 2 |
O |
-0.383 |
|
|
|
| 3 |
O |
-0.234 |
|
|
|
| 4 |
O |
-0.234 |
|
|
|
| 5 |
C |
-0.052 |
|
|
|
| 6 |
C |
-0.052 |
|
|
|
| 7 |
H |
0.194 |
|
|
|
| 8 |
H |
0.194 |
|
|
|
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 |
-4.421 |
4.421 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-32.225 |
0.000 |
0.000 |
| y |
0.000 |
-31.547 |
0.000 |
| z |
0.000 |
0.000 |
-32.585 |
|
| Traceless |
| | x | y | z |
| x |
-0.159 |
0.000 |
0.000 |
| y |
0.000 |
0.858 |
0.000 |
| z |
0.000 |
0.000 |
-0.699 |
|
| Polar |
| 3z2-r2 | -1.397 |
| x2-y2 | -0.678 |
| 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 |
3.095 |
0.000 |
0.000 |
| y |
0.000 |
5.690 |
0.000 |
| z |
0.000 |
0.000 |
7.243 |
<r2> (average value of r
2) Å
2
| <r2> |
113.361 |
| (<r2>)1/2 |
10.647 |