Vibrational Frequencies calculated at B3PW91/Def2TZVPP
| 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 |
3324 |
3324 |
0.31 |
|
|
|
| 2 |
A1 |
1931 |
1931 |
681.81 |
|
|
|
| 3 |
A1 |
1681 |
1681 |
4.10 |
|
|
|
| 4 |
A1 |
1197 |
1197 |
152.38 |
|
|
|
| 5 |
A1 |
1129 |
1129 |
17.53 |
|
|
|
| 6 |
A1 |
911 |
911 |
32.19 |
|
|
|
| 7 |
A1 |
746 |
746 |
3.58 |
|
|
|
| 8 |
A2 |
843 |
843 |
0.00 |
|
|
|
| 9 |
A2 |
587 |
587 |
0.00 |
|
|
|
| 10 |
B1 |
788 |
788 |
0.86 |
|
|
|
| 11 |
B1 |
724 |
724 |
86.72 |
|
|
|
| 12 |
B1 |
246 |
246 |
0.47 |
|
|
|
| 13 |
B2 |
3299 |
3299 |
9.41 |
|
|
|
| 14 |
B2 |
1372 |
1372 |
30.30 |
|
|
|
| 15 |
B2 |
1109 |
1109 |
99.51 |
|
|
|
| 16 |
B2 |
1041 |
1041 |
29.44 |
|
|
|
| 17 |
B2 |
903 |
903 |
0.29 |
|
|
|
| 18 |
B2 |
529 |
529 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11179.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11179.9 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 B3PW91/Def2TZVPP
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.354 |
|
|
|
| 2 |
O |
-0.262 |
|
|
|
| 3 |
O |
-0.190 |
|
|
|
| 4 |
O |
-0.190 |
|
|
|
| 5 |
C |
-0.012 |
|
|
|
| 6 |
C |
-0.012 |
|
|
|
| 7 |
H |
0.156 |
|
|
|
| 8 |
H |
0.156 |
|
|
|
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 |
-4.578 |
4.578 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-32.905 |
0.000 |
0.000 |
| y |
0.000 |
-32.258 |
0.000 |
| z |
0.000 |
0.000 |
-33.512 |
|
| Traceless |
| | x | y | z |
| x |
-0.020 |
0.000 |
0.000 |
| y |
0.000 |
0.950 |
0.000 |
| z |
0.000 |
0.000 |
-0.931 |
|
| Polar |
| 3z2-r2 | -1.861 |
| x2-y2 | -0.647 |
| 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 |
3.833 |
0.000 |
0.000 |
| y |
0.000 |
6.189 |
0.000 |
| z |
0.000 |
0.000 |
7.796 |
<r2> (average value of r
2) Å
2
| <r2> |
113.709 |
| (<r2>)1/2 |
10.663 |