Vibrational Frequencies calculated at BLYP/6-31G(2df,p)
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 |
3601 |
3582 |
81.18 |
|
|
|
2 |
A |
1224 |
1217 |
95.63 |
|
|
|
3 |
A |
1071 |
1065 |
69.07 |
|
|
|
4 |
A |
1015 |
1010 |
46.02 |
|
|
|
5 |
A |
656 |
652 |
115.61 |
|
|
|
6 |
A |
482 |
480 |
18.40 |
|
|
|
7 |
A |
384 |
382 |
10.21 |
|
|
|
8 |
A |
380 |
378 |
25.29 |
|
|
|
9 |
A |
245 |
244 |
73.93 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4528.8 cm
-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 4503.9 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 BLYP/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.368 |
|
|
|
2 |
O |
-0.304 |
|
|
|
3 |
O |
-0.204 |
|
|
|
4 |
O |
-0.173 |
|
|
|
5 |
H |
0.312 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.299 |
0.225 |
0.767 |
2.434 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.308 |
-0.018 |
-0.631 |
y |
-0.018 |
-32.454 |
0.115 |
z |
-0.631 |
0.115 |
-27.349 |
|
Traceless |
| x | y | z |
x |
4.594 |
-0.018 |
-0.631 |
y |
-0.018 |
-6.126 |
0.115 |
z |
-0.631 |
0.115 |
1.532 |
|
Polar |
3z2-r2 | 3.063 |
x2-y2 | 7.146 |
xy | -0.018 |
xz | -0.631 |
yz | 0.115 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.146 |
0.216 |
0.004 |
y |
0.216 |
4.800 |
-0.015 |
z |
0.004 |
-0.015 |
3.000 |
<r2> (average value of r
2) Å
2
<r2> |
76.071 |
(<r2>)1/2 |
8.722 |