Vibrational Frequencies calculated at TPSSh/STO-3G
| 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 |
3523 |
3523 |
18.98 |
|
|
|
| 2 |
A1 |
1935 |
1935 |
169.30 |
|
|
|
| 3 |
A1 |
1734 |
1734 |
0.36 |
|
|
|
| 4 |
A1 |
1202 |
1202 |
45.33 |
|
|
|
| 5 |
A1 |
1153 |
1153 |
7.55 |
|
|
|
| 6 |
A1 |
841 |
841 |
20.24 |
|
|
|
| 7 |
A1 |
686 |
686 |
0.77 |
|
|
|
| 8 |
A2 |
847 |
847 |
0.00 |
|
|
|
| 9 |
A2 |
535 |
535 |
0.00 |
|
|
|
| 10 |
B1 |
740 |
740 |
25.26 |
|
|
|
| 11 |
B1 |
606 |
606 |
13.57 |
|
|
|
| 12 |
B1 |
233 |
233 |
0.17 |
|
|
|
| 13 |
B2 |
3487 |
3487 |
40.43 |
|
|
|
| 14 |
B2 |
1432 |
1432 |
2.63 |
|
|
|
| 15 |
B2 |
1103 |
1103 |
10.57 |
|
|
|
| 16 |
B2 |
1015 |
1015 |
42.56 |
|
|
|
| 17 |
B2 |
888 |
888 |
0.01 |
|
|
|
| 18 |
B2 |
459 |
459 |
0.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11209.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11209.0 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 TPSSh/STO-3G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.263 |
|
|
|
| 2 |
O |
-0.183 |
|
|
|
| 3 |
O |
-0.127 |
|
|
|
| 4 |
O |
-0.127 |
|
|
|
| 5 |
C |
-0.020 |
|
|
|
| 6 |
C |
-0.020 |
|
|
|
| 7 |
H |
0.107 |
|
|
|
| 8 |
H |
0.107 |
|
|
|
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 |
-2.801 |
2.801 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
0.815 |
0.000 |
0.000 |
| y |
0.000 |
3.527 |
0.000 |
| z |
0.000 |
0.000 |
5.582 |
<r2> (average value of r
2) Å
2
| <r2> |
120.689 |
| (<r2>)1/2 |
10.986 |