Vibrational Frequencies calculated at M06-2X/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 |
3344 |
3167 |
0.84 |
|
|
|
| 2 |
A1 |
2008 |
1902 |
668.30 |
|
|
|
| 3 |
A1 |
1720 |
1629 |
1.81 |
|
|
|
| 4 |
A1 |
1232 |
1167 |
171.56 |
|
|
|
| 5 |
A1 |
1148 |
1088 |
3.50 |
|
|
|
| 6 |
A1 |
942 |
892 |
24.08 |
|
|
|
| 7 |
A1 |
754 |
714 |
3.39 |
|
|
|
| 8 |
A2 |
823 |
779 |
0.00 |
|
|
|
| 9 |
A2 |
576 |
546 |
0.00 |
|
|
|
| 10 |
B1 |
792 |
750 |
5.74 |
|
|
|
| 11 |
B1 |
714 |
676 |
83.32 |
|
|
|
| 12 |
B1 |
247 |
234 |
1.51 |
|
|
|
| 13 |
B2 |
3319 |
3143 |
13.28 |
|
|
|
| 14 |
B2 |
1402 |
1328 |
46.56 |
|
|
|
| 15 |
B2 |
1131 |
1071 |
108.25 |
|
|
|
| 16 |
B2 |
1109 |
1050 |
19.39 |
|
|
|
| 17 |
B2 |
919 |
870 |
2.85 |
|
|
|
| 18 |
B2 |
538 |
510 |
0.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11359.6 cm
-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 10757.6 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 M06-2X/6-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.840 |
|
|
|
| 2 |
O |
-0.464 |
|
|
|
| 3 |
O |
-0.464 |
|
|
|
| 4 |
O |
-0.464 |
|
|
|
| 5 |
C |
0.051 |
|
|
|
| 6 |
C |
0.051 |
|
|
|
| 7 |
H |
0.225 |
|
|
|
| 8 |
H |
0.225 |
|
|
|
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 |
-4.739 |
4.739 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-32.640 |
0.000 |
0.000 |
| y |
0.000 |
-32.283 |
0.000 |
| z |
0.000 |
0.000 |
-32.644 |
|
| Traceless |
| | x | y | z |
| x |
-0.177 |
0.000 |
0.000 |
| y |
0.000 |
0.359 |
0.000 |
| z |
0.000 |
0.000 |
-0.183 |
|
| Polar |
| 3z2-r2 | -0.365 |
| x2-y2 | -0.357 |
| 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 |
2.553 |
0.000 |
0.000 |
| y |
0.000 |
5.396 |
0.000 |
| z |
0.000 |
0.000 |
6.859 |
<r2> (average value of r
2) Å
2
| <r2> |
113.681 |
| (<r2>)1/2 |
10.662 |