Vibrational Frequencies calculated at B3LYP/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 |
A' |
3455 |
3324 |
27.91 |
|
|
|
2 |
A' |
3241 |
3118 |
0.49 |
|
|
|
3 |
A' |
3110 |
2992 |
0.03 |
|
|
|
4 |
A' |
1596 |
1535 |
33.61 |
|
|
|
5 |
A' |
1484 |
1428 |
13.90 |
|
|
|
6 |
A' |
1377 |
1325 |
1.18 |
|
|
|
7 |
A' |
1030 |
990 |
19.30 |
|
|
|
8 |
A' |
861 |
829 |
159.77 |
|
|
|
9 |
A' |
817 |
786 |
17.20 |
|
|
|
10 |
A' |
619 |
595 |
37.99 |
|
|
|
11 |
A' |
525 |
505 |
153.71 |
|
|
|
12 |
A' |
355 |
342 |
21.09 |
|
|
|
13 |
A' |
319 |
307 |
33.77 |
|
|
|
14 |
A' |
225 |
216 |
5.48 |
|
|
|
15 |
A" |
3611 |
3474 |
34.33 |
|
|
|
16 |
A" |
3248 |
3124 |
0.48 |
|
|
|
17 |
A" |
1487 |
1431 |
13.01 |
|
|
|
18 |
A" |
1131 |
1088 |
35.51 |
|
|
|
19 |
A" |
1015 |
976 |
11.89 |
|
|
|
20 |
A" |
910 |
875 |
30.64 |
|
|
|
21 |
A" |
291 |
280 |
2.70 |
|
|
|
22 |
A" |
238 |
229 |
14.08 |
|
|
|
23 |
A" |
156 |
150 |
44.60 |
|
|
|
24 |
A" |
151 |
145 |
0.78 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15626.2 cm
-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 15032.4 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/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.592 |
|
|
|
2 |
S |
1.186 |
|
|
|
3 |
N |
-0.806 |
|
|
|
4 |
O |
-0.574 |
|
|
|
5 |
O |
-0.574 |
|
|
|
6 |
H |
0.227 |
|
|
|
7 |
H |
0.223 |
|
|
|
8 |
H |
0.223 |
|
|
|
9 |
H |
0.344 |
|
|
|
10 |
H |
0.344 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.556 |
3.415 |
0.000 |
4.265 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.276 |
-7.430 |
0.000 |
y |
-7.430 |
-36.558 |
0.000 |
z |
0.000 |
0.000 |
-43.801 |
|
Traceless |
| x | y | z |
x |
5.904 |
-7.430 |
0.000 |
y |
-7.430 |
2.480 |
0.000 |
z |
0.000 |
0.000 |
-8.384 |
|
Polar |
3z2-r2 | -16.768 |
x2-y2 | 2.282 |
xy | -7.430 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.876 |
-0.214 |
0.000 |
y |
-0.214 |
6.267 |
0.000 |
z |
0.000 |
0.000 |
7.013 |
<r2> (average value of r
2) Å
2
<r2> |
138.289 |
(<r2>)1/2 |
11.760 |