Vibrational Frequencies calculated at PBE1PBE/aug-cc-pVDZ
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' |
3189 |
3066 |
2.07 |
88.47 |
0.70 |
0.82 |
2 |
A' |
3177 |
3055 |
7.23 |
92.46 |
0.75 |
0.86 |
3 |
A' |
3058 |
2940 |
7.37 |
326.05 |
0.00 |
0.00 |
4 |
A' |
1440 |
1385 |
18.97 |
0.70 |
0.69 |
0.82 |
5 |
A' |
1417 |
1362 |
4.39 |
8.46 |
0.70 |
0.82 |
6 |
A' |
1302 |
1252 |
9.17 |
2.87 |
0.05 |
0.10 |
7 |
A' |
1063 |
1022 |
127.49 |
11.09 |
0.41 |
0.58 |
8 |
A' |
1010 |
972 |
14.10 |
0.35 |
0.66 |
0.80 |
9 |
A' |
940 |
904 |
7.74 |
1.20 |
0.74 |
0.85 |
10 |
A' |
662 |
637 |
6.75 |
29.41 |
0.12 |
0.21 |
11 |
A' |
354 |
341 |
6.64 |
1.71 |
0.21 |
0.35 |
12 |
A' |
277 |
266 |
0.59 |
3.28 |
0.72 |
0.84 |
13 |
A' |
219 |
211 |
0.32 |
0.09 |
0.67 |
0.80 |
14 |
A" |
3188 |
3066 |
0.53 |
36.33 |
0.75 |
0.86 |
15 |
A" |
3174 |
3052 |
0.04 |
11.19 |
0.75 |
0.86 |
16 |
A" |
3056 |
2939 |
3.27 |
1.75 |
0.75 |
0.86 |
17 |
A" |
1419 |
1364 |
0.00 |
8.98 |
0.75 |
0.86 |
18 |
A" |
1402 |
1348 |
9.48 |
0.55 |
0.75 |
0.86 |
19 |
A" |
1278 |
1228 |
1.59 |
0.48 |
0.75 |
0.86 |
20 |
A" |
915 |
880 |
6.82 |
0.63 |
0.75 |
0.86 |
21 |
A" |
874 |
840 |
2.36 |
0.13 |
0.75 |
0.86 |
22 |
A" |
689 |
663 |
12.34 |
14.76 |
0.75 |
0.86 |
23 |
A" |
307 |
295 |
8.95 |
3.84 |
0.75 |
0.86 |
24 |
A" |
167 |
160 |
0.00 |
0.06 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 17286.2 cm
-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 16622.4 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 PBE1PBE/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.891 |
|
|
|
2 |
O |
-0.912 |
|
|
|
3 |
C |
0.244 |
|
|
|
4 |
C |
0.244 |
|
|
|
5 |
H |
-0.072 |
|
|
|
6 |
H |
-0.072 |
|
|
|
7 |
H |
-0.091 |
|
|
|
8 |
H |
-0.091 |
|
|
|
9 |
H |
-0.070 |
|
|
|
10 |
H |
-0.070 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.729 |
-3.326 |
0.000 |
4.302 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.936 |
2.340 |
0.000 |
y |
2.340 |
-34.351 |
0.000 |
z |
0.000 |
0.000 |
-28.513 |
|
Traceless |
| x | y | z |
x |
-4.504 |
2.340 |
0.000 |
y |
2.340 |
-2.127 |
0.000 |
z |
0.000 |
0.000 |
6.631 |
|
Polar |
3z2-r2 | 13.261 |
x2-y2 | -1.585 |
xy | 2.340 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.367 |
-0.780 |
0.000 |
y |
-0.780 |
7.996 |
0.000 |
z |
0.000 |
0.000 |
8.710 |
<r2> (average value of r
2) Å
2
<r2> |
102.940 |
(<r2>)1/2 |
10.146 |