Vibrational Frequencies calculated at B3LYP/aug-cc-pVTZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
711 |
688 |
0.00 |
|
|
|
2 |
A1 |
574 |
556 |
0.00 |
|
|
|
3 |
A1 |
197 |
190 |
0.00 |
|
|
|
4 |
A2 |
724 |
701 |
0.00 |
|
|
|
5 |
A2 |
257 |
249 |
0.00 |
|
|
|
6 |
B1 |
720 |
697 |
0.00 |
|
|
|
7 |
B1 |
339 |
328 |
0.00 |
|
|
|
8 |
B2 |
955 |
924 |
62.90 |
|
|
|
9 |
B2 |
554 |
536 |
61.03 |
|
|
|
10 |
B2 |
160 |
155 |
0.76 |
|
|
|
11 |
E |
747 |
723 |
0.55 |
|
|
|
11 |
E |
747 |
723 |
0.55 |
|
|
|
12 |
E |
695 |
672 |
105.09 |
|
|
|
12 |
E |
695 |
672 |
105.09 |
|
|
|
13 |
E |
518 |
501 |
5.37 |
|
|
|
13 |
E |
518 |
501 |
5.37 |
|
|
|
14 |
E |
318 |
307 |
21.67 |
|
|
|
14 |
E |
318 |
307 |
21.67 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4873.5 cm
-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 4715.1 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 B3LYP/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.754 |
|
|
|
2 |
N |
-0.754 |
|
|
|
3 |
N |
-0.754 |
|
|
|
4 |
N |
-0.754 |
|
|
|
5 |
S |
0.754 |
|
|
|
6 |
S |
0.754 |
|
|
|
7 |
S |
0.754 |
|
|
|
8 |
S |
0.754 |
|
|
|
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 |
-77.351 |
0.000 |
0.000 |
y |
0.000 |
-77.351 |
0.000 |
z |
0.000 |
0.000 |
-67.522 |
|
Traceless |
| x | y | z |
x |
-4.914 |
0.000 |
0.000 |
y |
0.000 |
-4.914 |
0.000 |
z |
0.000 |
0.000 |
9.829 |
|
Polar |
3z2-r2 | 19.657 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
17.370 |
0.000 |
0.000 |
y |
0.000 |
17.370 |
0.000 |
z |
0.000 |
0.000 |
13.280 |
<r2> (average value of r
2) Å
2
<r2> |
324.106 |
(<r2>)1/2 |
18.003 |