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 |
3201 |
3045 |
4.27 |
|
|
|
2 |
A |
3186 |
3032 |
0.00 |
|
|
|
3 |
A |
3085 |
2935 |
2.47 |
|
|
|
4 |
A |
1492 |
1420 |
9.35 |
|
|
|
5 |
A |
1475 |
1403 |
10.67 |
|
|
|
6 |
A |
1369 |
1303 |
0.05 |
|
|
|
7 |
A |
995 |
947 |
0.18 |
|
|
|
8 |
A |
991 |
943 |
6.52 |
|
|
|
9 |
A |
721 |
686 |
0.32 |
|
|
|
10 |
A |
493 |
469 |
0.35 |
|
|
|
11 |
A |
266 |
253 |
0.53 |
|
|
|
12 |
A |
184 |
175 |
2.44 |
|
|
|
13 |
A |
149 |
142 |
1.02 |
|
|
|
14 |
A |
62 |
59 |
2.69 |
|
|
|
15 |
B |
3200 |
3045 |
2.63 |
|
|
|
16 |
B |
3186 |
3032 |
3.98 |
|
|
|
17 |
B |
3085 |
2935 |
24.78 |
|
|
|
18 |
B |
1491 |
1419 |
15.78 |
|
|
|
19 |
B |
1474 |
1403 |
10.73 |
|
|
|
20 |
B |
1372 |
1305 |
4.34 |
|
|
|
21 |
B |
994 |
945 |
4.52 |
|
|
|
22 |
B |
986 |
939 |
14.80 |
|
|
|
23 |
B |
720 |
685 |
1.66 |
|
|
|
24 |
B |
479 |
456 |
21.89 |
|
|
|
25 |
B |
275 |
262 |
1.46 |
|
|
|
26 |
B |
169 |
160 |
0.78 |
|
|
|
27 |
B |
97 |
92 |
3.91 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17597.9 cm
-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 16744.4 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 mPW1PW91/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-0.064 |
|
|
|
2 |
S |
0.038 |
|
|
|
3 |
S |
0.038 |
|
|
|
4 |
C |
-0.558 |
|
|
|
5 |
C |
-0.558 |
|
|
|
6 |
H |
0.179 |
|
|
|
7 |
H |
0.179 |
|
|
|
8 |
H |
0.185 |
|
|
|
9 |
H |
0.188 |
|
|
|
10 |
H |
0.185 |
|
|
|
11 |
H |
0.188 |
|
|
|
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 |
-1.399 |
1.399 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-48.042 |
6.826 |
0.000 |
y |
6.826 |
-51.093 |
0.000 |
z |
0.000 |
0.000 |
-53.618 |
|
Traceless |
| x | y | z |
x |
4.313 |
6.826 |
0.000 |
y |
6.826 |
-0.262 |
0.000 |
z |
0.000 |
0.000 |
-4.051 |
|
Polar |
3z2-r2 | -8.101 |
x2-y2 | 3.050 |
xy | 6.826 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.999 |
2.307 |
0.000 |
y |
2.307 |
14.461 |
0.000 |
z |
0.000 |
0.000 |
8.880 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |