Vibrational Frequencies calculated at M06-2X/6-31+G**
| 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 |
3330 |
3171 |
2.00 |
|
|
|
| 2 |
A1 |
1978 |
1884 |
776.72 |
|
|
|
| 3 |
A1 |
1706 |
1625 |
4.24 |
|
|
|
| 4 |
A1 |
1227 |
1168 |
191.71 |
|
|
|
| 5 |
A1 |
1140 |
1086 |
4.42 |
|
|
|
| 6 |
A1 |
939 |
894 |
28.07 |
|
|
|
| 7 |
A1 |
752 |
716 |
4.03 |
|
|
|
| 8 |
A2 |
836 |
796 |
0.00 |
|
|
|
| 9 |
A2 |
574 |
547 |
0.00 |
|
|
|
| 10 |
B1 |
787 |
750 |
3.90 |
|
|
|
| 11 |
B1 |
717 |
682 |
99.87 |
|
|
|
| 12 |
B1 |
242 |
230 |
1.24 |
|
|
|
| 13 |
B2 |
3305 |
3147 |
19.89 |
|
|
|
| 14 |
B2 |
1392 |
1325 |
47.91 |
|
|
|
| 15 |
B2 |
1126 |
1073 |
117.24 |
|
|
|
| 16 |
B2 |
1106 |
1053 |
17.42 |
|
|
|
| 17 |
B2 |
916 |
873 |
1.84 |
|
|
|
| 18 |
B2 |
535 |
510 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11304.1 cm
-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 10763.8 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/6-31+G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.765 |
|
|
|
| 2 |
O |
-0.494 |
|
|
|
| 3 |
O |
-0.361 |
|
|
|
| 4 |
O |
-0.361 |
|
|
|
| 5 |
C |
0.022 |
|
|
|
| 6 |
C |
0.022 |
|
|
|
| 7 |
H |
0.203 |
|
|
|
| 8 |
H |
0.203 |
|
|
|
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 |
-4.948 |
4.948 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-33.464 |
0.000 |
0.000 |
| y |
0.000 |
-33.020 |
0.000 |
| z |
0.000 |
0.000 |
-33.730 |
|
| Traceless |
| | x | y | z |
| x |
-0.089 |
0.000 |
0.000 |
| y |
0.000 |
0.577 |
0.000 |
| z |
0.000 |
0.000 |
-0.488 |
|
| Polar |
| 3z2-r2 | -0.977 |
| x2-y2 | -0.444 |
| 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 |
3.785 |
0.000 |
0.000 |
| y |
0.000 |
6.224 |
0.000 |
| z |
0.000 |
0.000 |
7.736 |
<r2> (average value of r
2) Å
2
| <r2> |
114.322 |
| (<r2>)1/2 |
10.692 |