Vibrational Frequencies calculated at wB97X-D/3-21G*
| 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 |
3396 |
3218 |
2.21 |
|
|
|
| 2 |
A1 |
1962 |
1859 |
489.18 |
|
|
|
| 3 |
A1 |
1681 |
1594 |
0.26 |
|
|
|
| 4 |
A1 |
1198 |
1135 |
74.40 |
|
|
|
| 5 |
A1 |
1096 |
1039 |
71.51 |
|
|
|
| 6 |
A1 |
866 |
821 |
26.35 |
|
|
|
| 7 |
A1 |
740 |
702 |
3.18 |
|
|
|
| 8 |
A2 |
925 |
876 |
0.00 |
|
|
|
| 9 |
A2 |
577 |
547 |
0.00 |
|
|
|
| 10 |
B1 |
798 |
756 |
29.51 |
|
|
|
| 11 |
B1 |
743 |
704 |
91.80 |
|
|
|
| 12 |
B1 |
242 |
229 |
3.05 |
|
|
|
| 13 |
B2 |
3366 |
3190 |
11.48 |
|
|
|
| 14 |
B2 |
1366 |
1295 |
3.59 |
|
|
|
| 15 |
B2 |
1058 |
1003 |
84.52 |
|
|
|
| 16 |
B2 |
971 |
920 |
49.38 |
|
|
|
| 17 |
B2 |
886 |
839 |
0.86 |
|
|
|
| 18 |
B2 |
517 |
490 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11193.0 cm
-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 10608.7 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 wB97X-D/3-21G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.917 |
|
|
|
| 2 |
O |
-0.476 |
|
|
|
| 3 |
O |
-0.516 |
|
|
|
| 4 |
O |
-0.516 |
|
|
|
| 5 |
C |
0.010 |
|
|
|
| 6 |
C |
0.010 |
|
|
|
| 7 |
H |
0.286 |
|
|
|
| 8 |
H |
0.286 |
|
|
|
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 |
-4.734 |
4.734 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-32.939 |
0.000 |
0.000 |
| y |
0.000 |
-33.439 |
0.000 |
| z |
0.000 |
0.000 |
-32.096 |
|
| Traceless |
| | x | y | z |
| x |
-0.172 |
0.000 |
0.000 |
| y |
0.000 |
-0.922 |
0.000 |
| z |
0.000 |
0.000 |
1.094 |
|
| Polar |
| 3z2-r2 | 2.187 |
| x2-y2 | 0.500 |
| 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 |
1.777 |
0.000 |
0.000 |
| y |
0.000 |
4.842 |
0.000 |
| z |
0.000 |
0.000 |
6.569 |
<r2> (average value of r
2) Å
2
| <r2> |
117.425 |
| (<r2>)1/2 |
10.836 |