Vibrational Frequencies calculated at BLYP/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 |
3398 |
3372 |
15.53 |
|
|
|
2 |
A |
2333 |
2315 |
86.34 |
|
|
|
3 |
A |
1157 |
1148 |
39.46 |
|
|
|
4 |
A |
848 |
842 |
0.46 |
|
|
|
5 |
A |
625 |
620 |
11.70 |
|
|
|
6 |
A |
381 |
378 |
109.79 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4370.7 cm
-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 4337.5 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
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.172 |
|
|
|
2 |
O |
-0.589 |
|
|
|
3 |
H |
0.056 |
|
|
|
4 |
H |
0.361 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.387 |
0.579 |
1.915 |
2.038 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.207 |
-2.116 |
2.578 |
y |
-2.116 |
-18.582 |
-0.039 |
z |
2.578 |
-0.039 |
-20.150 |
|
Traceless |
| x | y | z |
x |
1.159 |
-2.116 |
2.578 |
y |
-2.116 |
0.596 |
-0.039 |
z |
2.578 |
-0.039 |
-1.755 |
|
Polar |
3z2-r2 | -3.510 |
x2-y2 | 0.375 |
xy | -2.116 |
xz | 2.578 |
yz | -0.039 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.124 |
-0.361 |
0.139 |
y |
-0.361 |
2.691 |
-0.002 |
z |
0.139 |
-0.002 |
1.874 |
<r2> (average value of r
2) Å
2
<r2> |
35.812 |
(<r2>)1/2 |
5.984 |