Vibrational Frequencies calculated at B3PW91/6-311G**
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' |
3240 |
3121 |
0.24 |
|
|
|
2 |
A' |
3187 |
3069 |
5.12 |
|
|
|
3 |
A' |
3139 |
3023 |
2.43 |
|
|
|
4 |
A' |
1671 |
1610 |
2.32 |
|
|
|
5 |
A' |
1394 |
1343 |
19.30 |
|
|
|
6 |
A' |
1269 |
1223 |
1.04 |
|
|
|
7 |
A' |
1082 |
1042 |
88.65 |
|
|
|
8 |
A' |
1003 |
966 |
39.15 |
|
|
|
9 |
A' |
994 |
957 |
23.53 |
|
|
|
10 |
A' |
965 |
930 |
8.58 |
|
|
|
11 |
A' |
704 |
678 |
81.11 |
|
|
|
12 |
A' |
625 |
602 |
1.75 |
|
|
|
13 |
A' |
499 |
481 |
0.93 |
|
|
|
14 |
A' |
300 |
289 |
2.07 |
|
|
|
15 |
A' |
209 |
201 |
2.75 |
|
|
|
16 |
A' |
99 |
96 |
0.75 |
|
|
|
17 |
A" |
3240 |
3121 |
0.44 |
|
|
|
18 |
A" |
3183 |
3065 |
2.29 |
|
|
|
19 |
A" |
3138 |
3022 |
5.02 |
|
|
|
20 |
A" |
1662 |
1600 |
6.72 |
|
|
|
21 |
A" |
1390 |
1338 |
4.70 |
|
|
|
22 |
A" |
1251 |
1204 |
9.53 |
|
|
|
23 |
A" |
997 |
960 |
18.36 |
|
|
|
24 |
A" |
977 |
941 |
42.99 |
|
|
|
25 |
A" |
961 |
926 |
0.58 |
|
|
|
26 |
A" |
625 |
602 |
9.13 |
|
|
|
27 |
A" |
566 |
545 |
7.50 |
|
|
|
28 |
A" |
480 |
462 |
9.17 |
|
|
|
29 |
A" |
253 |
244 |
7.00 |
|
|
|
30 |
A" |
168 |
162 |
1.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19635.7 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 18911.2 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 B3PW91/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.701 |
|
|
|
2 |
O |
-0.576 |
|
|
|
3 |
C |
-0.341 |
|
|
|
4 |
C |
-0.341 |
|
|
|
5 |
C |
-0.186 |
|
|
|
6 |
C |
-0.186 |
|
|
|
7 |
H |
0.158 |
|
|
|
8 |
H |
0.158 |
|
|
|
9 |
H |
0.140 |
|
|
|
10 |
H |
0.140 |
|
|
|
11 |
H |
0.166 |
|
|
|
12 |
H |
0.166 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-3.125 |
-1.761 |
0.000 |
3.587 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-46.001 |
-0.295 |
0.000 |
y |
-0.295 |
-41.837 |
0.000 |
z |
0.000 |
0.000 |
-37.444 |
|
Traceless |
| x | y | z |
x |
-6.361 |
-0.295 |
0.000 |
y |
-0.295 |
-0.114 |
0.000 |
z |
0.000 |
0.000 |
6.475 |
|
Polar |
3z2-r2 | 12.950 |
x2-y2 | -4.164 |
xy | -0.295 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.691 |
0.667 |
0.000 |
y |
0.667 |
9.021 |
0.000 |
z |
0.000 |
0.000 |
12.410 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |