Vibrational Frequencies calculated at M06-2X/3-21G*
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 |
3636 |
3444 |
0.00 |
|
|
|
2 |
Ag |
3388 |
3209 |
0.00 |
|
|
|
3 |
Ag |
1674 |
1586 |
0.00 |
|
|
|
4 |
Ag |
1484 |
1405 |
0.00 |
|
|
|
5 |
Ag |
1347 |
1276 |
0.00 |
|
|
|
6 |
Ag |
964 |
913 |
0.00 |
|
|
|
7 |
Ag |
673 |
638 |
0.00 |
|
|
|
8 |
Ag |
434 |
411 |
0.00 |
|
|
|
9 |
Ag |
347 |
329 |
0.00 |
|
|
|
10 |
Au |
780 |
739 |
573.13 |
|
|
|
11 |
Au |
662 |
627 |
0.46 |
|
|
|
12 |
Au |
411 |
389 |
25.54 |
|
|
|
13 |
Au |
69 |
65 |
14.36 |
|
|
|
14 |
Bg |
801 |
759 |
0.00 |
|
|
|
15 |
Bg |
701 |
664 |
0.00 |
|
|
|
16 |
Bg |
655 |
621 |
0.00 |
|
|
|
17 |
Bu |
3637 |
3445 |
209.64 |
|
|
|
18 |
Bu |
3397 |
3218 |
305.08 |
|
|
|
19 |
Bu |
1650 |
1563 |
489.26 |
|
|
|
20 |
Bu |
1478 |
1400 |
393.94 |
|
|
|
21 |
Bu |
1285 |
1217 |
128.67 |
|
|
|
22 |
Bu |
911 |
863 |
63.26 |
|
|
|
23 |
Bu |
474 |
449 |
2.67 |
|
|
|
24 |
Bu |
305 |
289 |
24.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15581.6 cm
-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 14758.9 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/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.123 |
|
|
|
2 |
C |
0.123 |
|
|
|
3 |
S |
-0.117 |
|
|
|
4 |
S |
-0.117 |
|
|
|
5 |
N |
-0.747 |
|
|
|
6 |
N |
-0.747 |
|
|
|
7 |
H |
0.378 |
|
|
|
8 |
H |
0.364 |
|
|
|
9 |
H |
0.378 |
|
|
|
10 |
H |
0.364 |
|
|
|
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 |
-44.374 |
-12.644 |
0.000 |
y |
-12.644 |
-50.944 |
0.000 |
z |
0.000 |
0.000 |
-52.889 |
|
Traceless |
| x | y | z |
x |
7.543 |
-12.644 |
0.000 |
y |
-12.644 |
-2.313 |
0.000 |
z |
0.000 |
0.000 |
-5.229 |
|
Polar |
3z2-r2 | -10.459 |
x2-y2 | 6.571 |
xy | -12.644 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
13.491 |
3.186 |
0.000 |
y |
3.186 |
11.178 |
0.000 |
z |
0.000 |
0.000 |
3.661 |
<r2> (average value of r
2) Å
2
<r2> |
256.440 |
(<r2>)1/2 |
16.014 |