Vibrational Frequencies calculated at B3LYP/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 |
A' |
3690 |
3568 |
39.95 |
|
|
|
2 |
A' |
3558 |
3439 |
52.05 |
|
|
|
3 |
A' |
3088 |
2986 |
29.75 |
|
|
|
4 |
A' |
1643 |
1588 |
180.53 |
|
|
|
5 |
A' |
1465 |
1416 |
177.97 |
|
|
|
6 |
A' |
1321 |
1277 |
135.95 |
|
|
|
7 |
A' |
1146 |
1108 |
21.92 |
|
|
|
8 |
A' |
878 |
849 |
19.79 |
|
|
|
9 |
A' |
436 |
421 |
1.92 |
|
|
|
10 |
A" |
960 |
928 |
33.72 |
|
|
|
11 |
A" |
629 |
608 |
7.38 |
|
|
|
12 |
A" |
369 |
356 |
204.70 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9590.8 cm
-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 9272.4 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/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.096 |
|
|
|
2 |
S |
-0.176 |
|
|
|
3 |
N |
-0.351 |
|
|
|
4 |
H |
0.136 |
|
|
|
5 |
H |
0.254 |
|
|
|
6 |
H |
0.234 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
3.359 |
3.243 |
0.000 |
4.669 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.802 |
1.357 |
0.000 |
y |
1.357 |
-22.969 |
0.000 |
z |
0.000 |
0.000 |
-27.771 |
|
Traceless |
| x | y | z |
x |
2.569 |
1.357 |
0.000 |
y |
1.357 |
2.317 |
0.000 |
z |
0.000 |
0.000 |
-4.886 |
|
Polar |
3z2-r2 | -9.772 |
x2-y2 | 0.168 |
xy | 1.357 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.491 |
2.367 |
0.000 |
y |
2.367 |
6.932 |
0.000 |
z |
0.000 |
0.000 |
2.563 |
<r2> (average value of r
2) Å
2
<r2> |
67.822 |
(<r2>)1/2 |
8.235 |