Vibrational Frequencies calculated at PBEPBE/aug-cc-pVTZ
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 |
3681 |
3657 |
9.91 |
|
|
|
2 |
A1 |
1767 |
1755 |
492.67 |
|
|
|
3 |
A1 |
1249 |
1241 |
25.57 |
|
|
|
4 |
A1 |
943 |
936 |
16.28 |
|
|
|
5 |
A1 |
525 |
522 |
6.47 |
|
|
|
6 |
A2 |
511 |
507 |
0.00 |
|
|
|
7 |
B1 |
764 |
759 |
39.87 |
|
|
|
8 |
B1 |
588 |
584 |
189.69 |
|
|
|
9 |
B2 |
3678 |
3654 |
156.98 |
|
|
|
10 |
B2 |
1408 |
1399 |
103.73 |
|
|
|
11 |
B2 |
1106 |
1099 |
436.54 |
|
|
|
12 |
B2 |
577 |
573 |
41.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8398.2 cm
-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 8343.6 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 PBEPBE/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.460 |
|
|
|
2 |
O |
-0.451 |
|
|
|
3 |
O |
-0.201 |
|
|
|
4 |
O |
-0.201 |
|
|
|
5 |
H |
0.196 |
|
|
|
6 |
H |
0.196 |
|
|
|
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 |
-0.291 |
0.291 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.589 |
0.000 |
0.000 |
y |
0.000 |
-14.708 |
0.000 |
z |
0.000 |
0.000 |
-28.905 |
|
Traceless |
| x | y | z |
x |
-0.783 |
0.000 |
0.000 |
y |
0.000 |
11.039 |
0.000 |
z |
0.000 |
0.000 |
-10.256 |
|
Polar |
3z2-r2 | -20.512 |
x2-y2 | -7.881 |
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 |
2.968 |
0.000 |
0.000 |
y |
0.000 |
4.960 |
0.000 |
z |
0.000 |
0.000 |
4.651 |
<r2> (average value of r
2) Å
2
<r2> |
61.384 |
(<r2>)1/2 |
7.835 |