Vibrational Frequencies calculated at B1B95/6-311G**
| 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 |
3345 |
3212 |
0.05 |
|
|
|
| 2 |
A1 |
1973 |
1895 |
675.02 |
|
|
|
| 3 |
A1 |
1706 |
1638 |
3.35 |
|
|
|
| 4 |
A1 |
1216 |
1167 |
168.38 |
|
|
|
| 5 |
A1 |
1136 |
1091 |
5.46 |
|
|
|
| 6 |
A1 |
927 |
890 |
26.65 |
|
|
|
| 7 |
A1 |
748 |
718 |
3.52 |
|
|
|
| 8 |
A2 |
844 |
810 |
0.00 |
|
|
|
| 9 |
A2 |
583 |
559 |
0.00 |
|
|
|
| 10 |
B1 |
795 |
763 |
1.59 |
|
|
|
| 11 |
B1 |
732 |
702 |
90.01 |
|
|
|
| 12 |
B1 |
243 |
234 |
0.90 |
|
|
|
| 13 |
B2 |
3319 |
3187 |
9.88 |
|
|
|
| 14 |
B2 |
1384 |
1329 |
45.33 |
|
|
|
| 15 |
B2 |
1123 |
1078 |
102.14 |
|
|
|
| 16 |
B2 |
1058 |
1016 |
32.93 |
|
|
|
| 17 |
B2 |
912 |
876 |
0.37 |
|
|
|
| 18 |
B2 |
540 |
518 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11292.1 cm
-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 10841.5 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 B1B95/6-311G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.498 |
|
|
|
| 2 |
O |
-0.320 |
|
|
|
| 3 |
O |
-0.256 |
|
|
|
| 4 |
O |
-0.256 |
|
|
|
| 5 |
C |
0.015 |
|
|
|
| 6 |
C |
0.015 |
|
|
|
| 7 |
H |
0.152 |
|
|
|
| 8 |
H |
0.152 |
|
|
|
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 |
-4.613 |
4.613 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-32.677 |
0.000 |
0.000 |
| y |
0.000 |
-32.344 |
0.000 |
| z |
0.000 |
0.000 |
-32.921 |
|
| Traceless |
| | x | y | z |
| x |
-0.045 |
0.000 |
0.000 |
| y |
0.000 |
0.456 |
0.000 |
| z |
0.000 |
0.000 |
-0.411 |
|
| Polar |
| 3z2-r2 | -0.821 |
| x2-y2 | -0.334 |
| 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 |
2.947 |
0.000 |
0.000 |
| y |
0.000 |
5.505 |
0.000 |
| z |
0.000 |
0.000 |
7.028 |
<r2> (average value of r
2) Å
2
| <r2> |
113.018 |
| (<r2>)1/2 |
10.631 |