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 |
Ag |
3165 |
3008 |
0.00 |
|
|
|
2 |
Ag |
3066 |
2914 |
0.00 |
|
|
|
3 |
Ag |
1762 |
1675 |
0.00 |
|
|
|
4 |
Ag |
1493 |
1419 |
0.00 |
|
|
|
5 |
Ag |
1426 |
1356 |
0.00 |
|
|
|
6 |
Ag |
1238 |
1177 |
0.00 |
|
|
|
7 |
Ag |
952 |
905 |
0.00 |
|
|
|
8 |
Ag |
612 |
581 |
0.00 |
|
|
|
9 |
Au |
3159 |
3002 |
23.39 |
|
|
|
10 |
Au |
1494 |
1420 |
13.52 |
|
|
|
11 |
Au |
1144 |
1087 |
0.62 |
|
|
|
12 |
Au |
302 |
287 |
6.75 |
|
|
|
13 |
Au |
189 |
179 |
3.16 |
|
|
|
14 |
Bg |
3159 |
3002 |
0.00 |
|
|
|
15 |
Bg |
1494 |
1419 |
0.00 |
|
|
|
16 |
Bg |
1050 |
998 |
0.00 |
|
|
|
17 |
Bg |
239 |
227 |
0.00 |
|
|
|
18 |
Bu |
3165 |
3008 |
25.00 |
|
|
|
19 |
Bu |
3065 |
2913 |
38.17 |
|
|
|
20 |
Bu |
1499 |
1425 |
22.37 |
|
|
|
21 |
Bu |
1426 |
1355 |
1.43 |
|
|
|
22 |
Bu |
1152 |
1095 |
0.51 |
|
|
|
23 |
Bu |
1061 |
1008 |
6.92 |
|
|
|
24 |
Bu |
359 |
341 |
14.34 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18834.2 cm
-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 17900.1 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/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.199 |
|
|
|
2 |
N |
-0.199 |
|
|
|
3 |
C |
-0.226 |
|
|
|
4 |
C |
-0.226 |
|
|
|
5 |
H |
0.135 |
|
|
|
6 |
H |
0.135 |
|
|
|
7 |
H |
0.145 |
|
|
|
8 |
H |
0.145 |
|
|
|
9 |
H |
0.145 |
|
|
|
10 |
H |
0.145 |
|
|
|
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 |
-27.358 |
-1.569 |
0.000 |
y |
-1.569 |
-20.060 |
0.000 |
z |
0.000 |
0.000 |
-24.404 |
|
Traceless |
| x | y | z |
x |
-5.126 |
-1.569 |
0.000 |
y |
-1.569 |
5.821 |
0.000 |
z |
0.000 |
0.000 |
-0.695 |
|
Polar |
3z2-r2 | -1.389 |
x2-y2 | -7.298 |
xy | -1.569 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.581 |
-0.111 |
0.000 |
y |
-0.111 |
7.923 |
0.000 |
z |
0.000 |
0.000 |
4.063 |
<r2> (average value of r
2) Å
2
<r2> |
92.806 |
(<r2>)1/2 |
9.634 |