Vibrational Frequencies calculated at B3LYPultrafine/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' |
3509 |
3372 |
32.33 |
|
|
|
2 |
A' |
3186 |
3062 |
0.38 |
|
|
|
3 |
A' |
3082 |
2961 |
0.15 |
|
|
|
4 |
A' |
1595 |
1532 |
39.00 |
|
|
|
5 |
A' |
1469 |
1412 |
6.15 |
|
|
|
6 |
A' |
1370 |
1316 |
10.27 |
|
|
|
7 |
A' |
1134 |
1089 |
175.36 |
|
|
|
8 |
A' |
998 |
959 |
23.46 |
|
|
|
9 |
A' |
883 |
849 |
111.00 |
|
|
|
10 |
A' |
714 |
686 |
32.08 |
|
|
|
11 |
A' |
672 |
646 |
227.98 |
|
|
|
12 |
A' |
484 |
465 |
36.14 |
|
|
|
13 |
A' |
464 |
446 |
18.58 |
|
|
|
14 |
A' |
288 |
276 |
4.82 |
|
|
|
15 |
A" |
3623 |
3481 |
40.99 |
|
|
|
16 |
A" |
3195 |
3070 |
0.66 |
|
|
|
17 |
A" |
1470 |
1412 |
1.82 |
|
|
|
18 |
A" |
1355 |
1302 |
222.13 |
|
|
|
19 |
A" |
1094 |
1051 |
3.54 |
|
|
|
20 |
A" |
984 |
946 |
1.25 |
|
|
|
21 |
A" |
389 |
374 |
0.02 |
|
|
|
22 |
A" |
318 |
306 |
2.76 |
|
|
|
23 |
A" |
222 |
213 |
0.56 |
|
|
|
24 |
A" |
162 |
156 |
44.89 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16330.4 cm
-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 15690.3 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 B3LYPultrafine/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.487 |
|
|
|
2 |
S |
1.149 |
|
|
|
3 |
N |
-0.706 |
|
|
|
4 |
O |
-0.526 |
|
|
|
5 |
O |
-0.526 |
|
|
|
6 |
H |
0.174 |
|
|
|
7 |
H |
0.166 |
|
|
|
8 |
H |
0.166 |
|
|
|
9 |
H |
0.296 |
|
|
|
10 |
H |
0.296 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.575 |
2.937 |
0.000 |
3.333 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.747 |
5.551 |
0.000 |
y |
5.551 |
-36.612 |
0.000 |
z |
0.000 |
0.000 |
-40.535 |
|
Traceless |
| x | y | z |
x |
6.827 |
5.551 |
0.000 |
y |
5.551 |
-0.472 |
0.000 |
z |
0.000 |
0.000 |
-6.355 |
|
Polar |
3z2-r2 | -12.710 |
x2-y2 | 4.866 |
xy | 5.551 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.895 |
0.374 |
0.000 |
y |
0.374 |
5.759 |
0.000 |
z |
0.000 |
0.000 |
5.886 |
<r2> (average value of r
2) Å
2
<r2> |
122.071 |
(<r2>)1/2 |
11.049 |