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 |
3726 |
3726 |
0.00 |
|
|
|
2 |
Ag |
3535 |
3535 |
0.00 |
|
|
|
3 |
Ag |
1682 |
1682 |
0.00 |
|
|
|
4 |
Ag |
1468 |
1468 |
0.00 |
|
|
|
5 |
Ag |
1355 |
1355 |
0.00 |
|
|
|
6 |
Ag |
972 |
972 |
0.00 |
|
|
|
7 |
Ag |
686 |
686 |
0.00 |
|
|
|
8 |
Ag |
427 |
427 |
0.00 |
|
|
|
9 |
Ag |
338 |
338 |
0.00 |
|
|
|
10 |
Au |
648 |
648 |
2.21 |
|
|
|
11 |
Au |
555 |
555 |
419.39 |
|
|
|
12 |
Au |
390 |
390 |
48.83 |
|
|
|
13 |
Au |
40 |
40 |
11.80 |
|
|
|
14 |
Bg |
719 |
719 |
0.00 |
|
|
|
15 |
Bg |
644 |
644 |
0.00 |
|
|
|
16 |
Bg |
526 |
526 |
0.00 |
|
|
|
17 |
Bu |
3728 |
3728 |
187.17 |
|
|
|
18 |
Bu |
3540 |
3540 |
258.99 |
|
|
|
19 |
Bu |
1650 |
1650 |
527.82 |
|
|
|
20 |
Bu |
1457 |
1457 |
386.86 |
|
|
|
21 |
Bu |
1254 |
1254 |
168.87 |
|
|
|
22 |
Bu |
894 |
894 |
82.24 |
|
|
|
23 |
Bu |
471 |
471 |
1.29 |
|
|
|
24 |
Bu |
290 |
290 |
22.78 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15497.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15497.8 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/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.092 |
|
|
|
2 |
C |
0.092 |
|
|
|
3 |
S |
-0.148 |
|
|
|
4 |
S |
-0.148 |
|
|
|
5 |
N |
-0.770 |
|
|
|
6 |
N |
-0.770 |
|
|
|
7 |
H |
0.419 |
|
|
|
8 |
H |
0.407 |
|
|
|
9 |
H |
0.419 |
|
|
|
10 |
H |
0.407 |
|
|
|
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 |
-45.030 |
-12.442 |
0.000 |
y |
-12.442 |
-52.339 |
0.000 |
z |
0.000 |
0.000 |
-53.884 |
|
Traceless |
| x | y | z |
x |
8.081 |
-12.442 |
0.000 |
y |
-12.442 |
-2.882 |
0.000 |
z |
0.000 |
0.000 |
-5.199 |
|
Polar |
3z2-r2 | -10.399 |
x2-y2 | 7.308 |
xy | -12.442 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
14.936 |
3.513 |
0.000 |
y |
3.513 |
13.140 |
0.000 |
z |
0.000 |
0.000 |
4.513 |
<r2> (average value of r
2) Å
2
<r2> |
256.433 |
(<r2>)1/2 |
16.014 |