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 |
Ag |
3027 |
2882 |
0.00 |
252.69 |
0.28 |
0.43 |
2 |
Ag |
1886 |
1796 |
0.00 |
58.32 |
0.45 |
0.62 |
3 |
Ag |
1385 |
1319 |
0.00 |
10.29 |
0.45 |
0.62 |
4 |
Ag |
1097 |
1045 |
0.00 |
10.49 |
0.65 |
0.79 |
5 |
Ag |
569 |
542 |
0.00 |
4.14 |
0.30 |
0.46 |
6 |
Au |
821 |
782 |
3.10 |
0.00 |
0.00 |
0.00 |
7 |
Au |
144 |
137 |
38.34 |
0.00 |
0.00 |
0.00 |
8 |
Bg |
1084 |
1033 |
0.00 |
7.95 |
0.75 |
0.86 |
9 |
Bu |
3024 |
2879 |
104.29 |
0.00 |
0.00 |
0.00 |
10 |
Bu |
1870 |
1781 |
225.85 |
0.00 |
0.00 |
0.00 |
11 |
Bu |
1339 |
1275 |
12.09 |
0.00 |
0.00 |
0.00 |
12 |
Bu |
341 |
325 |
56.34 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 8293.1 cm
-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 7896.7 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 |
0.161 |
|
|
|
2 |
C |
0.161 |
|
|
|
3 |
H |
0.170 |
|
|
|
4 |
H |
0.170 |
|
|
|
5 |
O |
-0.331 |
|
|
|
6 |
O |
-0.331 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.090 |
-3.604 |
0.000 |
y |
-3.604 |
-31.216 |
0.000 |
z |
0.000 |
0.000 |
-21.495 |
|
Traceless |
| x | y | z |
x |
5.265 |
-3.604 |
0.000 |
y |
-3.604 |
-9.923 |
0.000 |
z |
0.000 |
0.000 |
4.659 |
|
Polar |
3z2-r2 | 9.317 |
x2-y2 | 10.125 |
xy | -3.604 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.547 |
0.751 |
0.000 |
y |
0.751 |
5.620 |
0.000 |
z |
0.000 |
0.000 |
2.414 |
<r2> (average value of r
2) Å
2
<r2> |
74.941 |
(<r2>)1/2 |
8.657 |