Vibrational Frequencies calculated at mPW1PW91/6-31G**
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' |
3311 |
3150 |
1.72 |
112.27 |
0.22 |
0.36 |
2 |
A' |
3271 |
3113 |
0.35 |
106.46 |
0.28 |
0.43 |
3 |
A' |
3263 |
3104 |
4.53 |
103.39 |
0.46 |
0.63 |
4 |
A' |
1568 |
1492 |
29.01 |
1.06 |
0.09 |
0.17 |
5 |
A' |
1484 |
1412 |
26.70 |
30.02 |
0.26 |
0.41 |
6 |
A' |
1384 |
1317 |
2.96 |
2.29 |
0.70 |
0.82 |
7 |
A' |
1279 |
1217 |
11.37 |
2.93 |
0.51 |
0.67 |
8 |
A' |
1175 |
1118 |
6.54 |
7.33 |
0.69 |
0.81 |
9 |
A' |
1087 |
1034 |
7.82 |
10.44 |
0.30 |
0.46 |
10 |
A' |
900 |
856 |
0.62 |
3.54 |
0.20 |
0.34 |
11 |
A' |
887 |
844 |
56.65 |
10.58 |
0.17 |
0.29 |
12 |
A' |
772 |
735 |
0.40 |
5.79 |
0.74 |
0.85 |
13 |
A' |
628 |
597 |
1.08 |
9.78 |
0.38 |
0.55 |
14 |
A" |
916 |
872 |
0.07 |
1.48 |
0.75 |
0.86 |
15 |
A" |
818 |
779 |
48.78 |
0.32 |
0.75 |
0.86 |
16 |
A" |
740 |
704 |
19.36 |
2.75 |
0.75 |
0.86 |
17 |
A" |
623 |
593 |
15.72 |
0.60 |
0.75 |
0.86 |
18 |
A" |
479 |
456 |
0.00 |
0.79 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12293.0 cm
-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 11696.8 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 mPW1PW91/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.285 |
|
|
|
2 |
C |
-0.121 |
|
|
|
3 |
C |
-0.369 |
|
|
|
4 |
N |
-0.377 |
|
|
|
5 |
C |
0.078 |
|
|
|
6 |
H |
0.177 |
|
|
|
7 |
H |
0.177 |
|
|
|
8 |
H |
0.150 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.972 |
1.103 |
0.000 |
1.470 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.280 |
-3.347 |
0.000 |
y |
-3.347 |
-37.059 |
0.000 |
z |
0.000 |
0.000 |
-37.695 |
|
Traceless |
| x | y | z |
x |
7.097 |
-3.347 |
0.000 |
y |
-3.347 |
-3.071 |
0.000 |
z |
0.000 |
0.000 |
-4.026 |
|
Polar |
3z2-r2 | -8.052 |
x2-y2 | 6.779 |
xy | -3.347 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.188 |
-0.122 |
0.000 |
y |
-0.122 |
8.826 |
0.000 |
z |
0.000 |
0.000 |
3.520 |
<r2> (average value of r
2) Å
2
<r2> |
105.602 |
(<r2>)1/2 |
10.276 |