Vibrational Frequencies calculated at M06-2X/daug-cc-pVTZ
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 |
3302 |
3302 |
2.92 |
|
|
|
2 |
A1 |
1966 |
1966 |
776.48 |
|
|
|
3 |
A1 |
1699 |
1699 |
5.54 |
|
|
|
4 |
A1 |
1217 |
1217 |
180.52 |
|
|
|
5 |
A1 |
1138 |
1138 |
10.55 |
|
|
|
6 |
A1 |
936 |
936 |
30.64 |
|
|
|
7 |
A1 |
754 |
754 |
4.47 |
|
|
|
8 |
A2 |
859 |
859 |
0.00 |
|
|
|
9 |
A2 |
588 |
588 |
0.00 |
|
|
|
10 |
B1 |
807 |
807 |
6.90 |
|
|
|
11 |
B1 |
723 |
723 |
86.82 |
|
|
|
12 |
B1 |
245 |
245 |
0.81 |
|
|
|
13 |
B2 |
3275 |
3275 |
21.29 |
|
|
|
14 |
B2 |
1389 |
1389 |
41.57 |
|
|
|
15 |
B2 |
1124 |
1124 |
114.86 |
|
|
|
16 |
B2 |
1088 |
1088 |
15.02 |
|
|
|
17 |
B2 |
913 |
913 |
1.66 |
|
|
|
18 |
B2 |
540 |
540 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11281.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11281.1 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/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
1.554 |
|
|
|
2 |
O |
-1.455 |
|
|
|
3 |
O |
-0.658 |
|
|
|
4 |
O |
-0.658 |
|
|
|
5 |
C |
-0.286 |
|
|
|
6 |
C |
-0.286 |
|
|
|
7 |
H |
0.894 |
|
|
|
8 |
H |
0.894 |
|
|
|
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 |
-4.721 |
4.721 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.263 |
0.000 |
0.000 |
y |
0.000 |
-32.646 |
0.000 |
z |
0.000 |
0.000 |
-33.922 |
|
Traceless |
| x | y | z |
x |
0.022 |
0.000 |
0.000 |
y |
0.000 |
0.947 |
0.000 |
z |
0.000 |
0.000 |
-0.968 |
|
Polar |
3z2-r2 | -1.936 |
x2-y2 | -0.617 |
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 |
4.313 |
0.000 |
0.000 |
y |
0.000 |
6.547 |
0.000 |
z |
0.000 |
0.000 |
8.132 |
<r2> (average value of r
2) Å
2
<r2> |
113.641 |
(<r2>)1/2 |
10.660 |