Vibrational Frequencies calculated at SVWN/6-31+G**
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' |
3185 |
3138 |
0.93 |
|
|
|
2 |
A' |
3129 |
3082 |
1.55 |
|
|
|
3 |
A' |
3067 |
3022 |
3.89 |
|
|
|
4 |
A' |
1646 |
1622 |
4.40 |
|
|
|
5 |
A' |
1329 |
1309 |
21.17 |
|
|
|
6 |
A' |
1208 |
1190 |
0.84 |
|
|
|
7 |
A' |
1091 |
1074 |
92.73 |
|
|
|
8 |
A' |
957 |
943 |
19.80 |
|
|
|
9 |
A' |
946 |
932 |
41.26 |
|
|
|
10 |
A' |
912 |
898 |
12.86 |
|
|
|
11 |
A' |
684 |
674 |
75.69 |
|
|
|
12 |
A' |
624 |
615 |
4.74 |
|
|
|
13 |
A' |
489 |
482 |
0.31 |
|
|
|
14 |
A' |
298 |
294 |
1.53 |
|
|
|
15 |
A' |
195 |
192 |
2.74 |
|
|
|
16 |
A' |
97 |
95 |
0.55 |
|
|
|
17 |
A" |
3185 |
3137 |
0.37 |
|
|
|
18 |
A" |
3126 |
3079 |
0.50 |
|
|
|
19 |
A" |
3067 |
3021 |
1.99 |
|
|
|
20 |
A" |
1636 |
1612 |
15.90 |
|
|
|
21 |
A" |
1324 |
1304 |
8.74 |
|
|
|
22 |
A" |
1189 |
1171 |
6.04 |
|
|
|
23 |
A" |
947 |
933 |
10.91 |
|
|
|
24 |
A" |
928 |
914 |
56.78 |
|
|
|
25 |
A" |
907 |
893 |
1.12 |
|
|
|
26 |
A" |
633 |
624 |
4.72 |
|
|
|
27 |
A" |
551 |
543 |
8.69 |
|
|
|
28 |
A" |
468 |
461 |
7.11 |
|
|
|
29 |
A" |
246 |
243 |
7.32 |
|
|
|
30 |
A" |
179 |
176 |
1.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19120.1 cm
-1
Scaled (by 0.9851) Zero Point Vibrational Energy (zpe) 18835.3 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 SVWN/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.653 |
|
|
|
2 |
O |
-0.680 |
|
|
|
3 |
C |
-0.263 |
|
|
|
4 |
C |
-0.263 |
|
|
|
5 |
C |
-0.317 |
|
|
|
6 |
C |
-0.317 |
|
|
|
7 |
H |
0.195 |
|
|
|
8 |
H |
0.195 |
|
|
|
9 |
H |
0.181 |
|
|
|
10 |
H |
0.181 |
|
|
|
11 |
H |
0.217 |
|
|
|
12 |
H |
0.217 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.891 |
-1.947 |
0.000 |
3.486 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-46.278 |
0.076 |
0.000 |
y |
0.076 |
-42.880 |
0.000 |
z |
0.000 |
0.000 |
-38.203 |
|
Traceless |
| x | y | z |
x |
-5.736 |
0.076 |
0.000 |
y |
0.076 |
-0.640 |
0.000 |
z |
0.000 |
0.000 |
6.376 |
|
Polar |
3z2-r2 | 12.752 |
x2-y2 | -3.397 |
xy | 0.076 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.019 |
0.663 |
0.000 |
y |
0.663 |
10.150 |
0.000 |
z |
0.000 |
0.000 |
14.094 |
<r2> (average value of r
2) Å
2
<r2> |
191.385 |
(<r2>)1/2 |
13.834 |