Vibrational Frequencies calculated at TPSSh/6-311+G(3df,2p)
| 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 |
3310 |
3310 |
0.22 |
|
|
|
| 2 |
A1 |
1898 |
1898 |
677.10 |
|
|
|
| 3 |
A1 |
1662 |
1662 |
4.94 |
|
|
|
| 4 |
A1 |
1186 |
1186 |
117.28 |
|
|
|
| 5 |
A1 |
1117 |
1117 |
46.60 |
|
|
|
| 6 |
A1 |
892 |
892 |
34.73 |
|
|
|
| 7 |
A1 |
734 |
734 |
3.43 |
|
|
|
| 8 |
A2 |
828 |
828 |
0.00 |
|
|
|
| 9 |
A2 |
577 |
577 |
0.00 |
|
|
|
| 10 |
B1 |
771 |
771 |
0.22 |
|
|
|
| 11 |
B1 |
718 |
718 |
88.28 |
|
|
|
| 12 |
B1 |
242 |
242 |
0.48 |
|
|
|
| 13 |
B2 |
3285 |
3285 |
7.86 |
|
|
|
| 14 |
B2 |
1366 |
1366 |
23.52 |
|
|
|
| 15 |
B2 |
1095 |
1095 |
98.35 |
|
|
|
| 16 |
B2 |
1011 |
1011 |
33.37 |
|
|
|
| 17 |
B2 |
887 |
887 |
0.00 |
|
|
|
| 18 |
B2 |
519 |
519 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11048.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11048.5 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/6-311+G(3df,2p)
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
1.383 |
|
|
|
| 2 |
O |
-0.802 |
|
|
|
| 3 |
O |
-0.637 |
|
|
|
| 4 |
O |
-0.637 |
|
|
|
| 5 |
C |
0.220 |
|
|
|
| 6 |
C |
0.220 |
|
|
|
| 7 |
H |
0.126 |
|
|
|
| 8 |
H |
0.126 |
|
|
|
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 |
-4.567 |
4.567 |
| 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 |
4.342 |
0.000 |
0.000 |
| y |
0.000 |
6.617 |
0.000 |
| z |
0.000 |
0.000 |
8.406 |
<r2> (average value of r
2) Å
2
| <r2> |
114.546 |
| (<r2>)1/2 |
10.703 |