Vibrational Frequencies calculated at M06-2X/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 |
Ag |
3252 |
3252 |
0.00 |
|
|
|
2 |
Ag |
3158 |
3158 |
0.00 |
|
|
|
3 |
Ag |
3151 |
3151 |
0.00 |
|
|
|
4 |
Ag |
2351 |
2351 |
0.00 |
|
|
|
5 |
Ag |
1689 |
1689 |
0.00 |
|
|
|
6 |
Ag |
1437 |
1437 |
0.00 |
|
|
|
7 |
Ag |
1322 |
1322 |
0.00 |
|
|
|
8 |
Ag |
1086 |
1086 |
0.00 |
|
|
|
9 |
Ag |
725 |
725 |
0.00 |
|
|
|
10 |
Ag |
551 |
551 |
0.00 |
|
|
|
11 |
Ag |
228 |
228 |
0.00 |
|
|
|
12 |
Au |
1016 |
1016 |
25.61 |
|
|
|
13 |
Au |
968 |
968 |
109.42 |
|
|
|
14 |
Au |
686 |
686 |
12.13 |
|
|
|
15 |
Au |
161 |
161 |
7.71 |
|
|
|
16 |
Au |
41i |
41i |
0.00 |
|
|
|
17 |
Bg |
1013 |
1013 |
0.00 |
|
|
|
18 |
Bg |
968 |
968 |
0.00 |
|
|
|
19 |
Bg |
715 |
715 |
0.00 |
|
|
|
20 |
Bg |
372 |
372 |
0.00 |
|
|
|
21 |
Bu |
3252 |
3252 |
6.62 |
|
|
|
22 |
Bu |
3158 |
3158 |
7.46 |
|
|
|
23 |
Bu |
3151 |
3151 |
6.90 |
|
|
|
24 |
Bu |
1715 |
1715 |
23.37 |
|
|
|
25 |
Bu |
1455 |
1455 |
7.40 |
|
|
|
26 |
Bu |
1320 |
1320 |
7.07 |
|
|
|
27 |
Bu |
1214 |
1214 |
19.28 |
|
|
|
28 |
Bu |
1014 |
1014 |
1.35 |
|
|
|
29 |
Bu |
530 |
530 |
9.44 |
|
|
|
30 |
Bu |
109 |
109 |
2.81 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20862.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 20862.9 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/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.066 |
|
|
|
2 |
C |
-0.066 |
|
|
|
3 |
C |
-0.157 |
|
|
|
4 |
C |
-0.157 |
|
|
|
5 |
C |
-0.217 |
|
|
|
6 |
C |
-0.217 |
|
|
|
7 |
H |
0.154 |
|
|
|
8 |
H |
0.154 |
|
|
|
9 |
H |
0.147 |
|
|
|
10 |
H |
0.140 |
|
|
|
11 |
H |
0.147 |
|
|
|
12 |
H |
0.140 |
|
|
|
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 |
-32.793 |
0.654 |
0.000 |
y |
0.654 |
-26.742 |
0.000 |
z |
0.000 |
0.000 |
-40.060 |
|
Traceless |
| x | y | z |
x |
0.607 |
0.654 |
0.000 |
y |
0.654 |
9.685 |
0.000 |
z |
0.000 |
0.000 |
-10.292 |
|
Polar |
3z2-r2 | -20.584 |
x2-y2 | -6.052 |
xy | 0.654 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.367 |
4.193 |
0.000 |
y |
4.193 |
18.648 |
0.000 |
z |
0.000 |
0.000 |
4.310 |
<r2> (average value of r
2) Å
2
<r2> |
247.059 |
(<r2>)1/2 |
15.718 |