Vibrational Frequencies calculated at B3PW91/6-31G*
| 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 |
3352 |
3207 |
0.02 |
|
|
|
| 2 |
A1 |
1965 |
1879 |
598.32 |
|
|
|
| 3 |
A1 |
1697 |
1623 |
1.84 |
|
|
|
| 4 |
A1 |
1210 |
1158 |
142.55 |
|
|
|
| 5 |
A1 |
1140 |
1091 |
10.47 |
|
|
|
| 6 |
A1 |
915 |
876 |
25.54 |
|
|
|
| 7 |
A1 |
743 |
711 |
2.90 |
|
|
|
| 8 |
A2 |
809 |
774 |
0.00 |
|
|
|
| 9 |
A2 |
574 |
549 |
0.00 |
|
|
|
| 10 |
B1 |
777 |
744 |
0.42 |
|
|
|
| 11 |
B1 |
715 |
684 |
85.40 |
|
|
|
| 12 |
B1 |
247 |
236 |
0.93 |
|
|
|
| 13 |
B2 |
3327 |
3183 |
6.34 |
|
|
|
| 14 |
B2 |
1383 |
1323 |
33.25 |
|
|
|
| 15 |
B2 |
1116 |
1068 |
94.91 |
|
|
|
| 16 |
B2 |
1057 |
1011 |
35.09 |
|
|
|
| 17 |
B2 |
907 |
868 |
0.96 |
|
|
|
| 18 |
B2 |
525 |
502 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11229.2 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 10742.9 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 B3PW91/6-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.816 |
|
|
|
| 2 |
O |
-0.460 |
|
|
|
| 3 |
O |
-0.438 |
|
|
|
| 4 |
O |
-0.438 |
|
|
|
| 5 |
C |
0.040 |
|
|
|
| 6 |
C |
0.040 |
|
|
|
| 7 |
H |
0.220 |
|
|
|
| 8 |
H |
0.220 |
|
|
|
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 |
-4.630 |
4.630 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-32.450 |
0.000 |
0.000 |
| y |
0.000 |
-31.983 |
0.000 |
| z |
0.000 |
0.000 |
-32.526 |
|
| Traceless |
| | x | y | z |
| x |
-0.195 |
0.000 |
0.000 |
| y |
0.000 |
0.506 |
0.000 |
| z |
0.000 |
0.000 |
-0.310 |
|
| Polar |
| 3z2-r2 | -0.620 |
| x2-y2 | -0.467 |
| 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 |
2.579 |
0.000 |
0.000 |
| y |
0.000 |
5.400 |
0.000 |
| z |
0.000 |
0.000 |
7.004 |
<r2> (average value of r
2) Å
2
| <r2> |
114.014 |
| (<r2>)1/2 |
10.678 |