Vibrational Frequencies calculated at PBEPBE/aug-cc-pVDZ
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 |
3678 |
3656 |
9.15 |
|
|
|
2 |
A1 |
1767 |
1756 |
486.41 |
|
|
|
3 |
A1 |
1253 |
1246 |
22.97 |
|
|
|
4 |
A1 |
941 |
935 |
14.76 |
|
|
|
5 |
A1 |
521 |
517 |
6.32 |
|
|
|
6 |
A2 |
520 |
516 |
0.00 |
|
|
|
7 |
B1 |
758 |
753 |
38.89 |
|
|
|
8 |
B1 |
595 |
592 |
189.88 |
|
|
|
9 |
B2 |
3675 |
3653 |
153.58 |
|
|
|
10 |
B2 |
1408 |
1400 |
100.75 |
|
|
|
11 |
B2 |
1118 |
1111 |
432.38 |
|
|
|
12 |
B2 |
571 |
568 |
41.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8402.5 cm
-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 8351.2 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-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.867 |
|
|
|
2 |
O |
-0.422 |
|
|
|
3 |
O |
-0.327 |
|
|
|
4 |
O |
-0.327 |
|
|
|
5 |
H |
0.105 |
|
|
|
6 |
H |
0.105 |
|
|
|
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 |
-0.296 |
0.296 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.681 |
0.000 |
0.000 |
y |
0.000 |
-14.756 |
0.000 |
z |
0.000 |
0.000 |
-29.019 |
|
Traceless |
| x | y | z |
x |
-0.793 |
0.000 |
0.000 |
y |
0.000 |
11.094 |
0.000 |
z |
0.000 |
0.000 |
-10.301 |
|
Polar |
3z2-r2 | -20.601 |
x2-y2 | -7.925 |
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 |
2.912 |
0.000 |
0.000 |
y |
0.000 |
4.923 |
0.000 |
z |
0.000 |
0.000 |
4.647 |
<r2> (average value of r
2) Å
2
<r2> |
61.745 |
(<r2>)1/2 |
7.858 |