Vibrational Frequencies calculated at B3PW91/6-311+G(3df,2p)
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 |
3836 |
3672 |
80.02 |
|
|
|
2 |
A |
2628 |
2516 |
10.89 |
|
|
|
3 |
A |
1202 |
1150 |
43.97 |
|
|
|
4 |
A |
1022 |
978 |
2.13 |
|
|
|
5 |
A |
783 |
749 |
64.21 |
|
|
|
6 |
A |
488 |
467 |
78.79 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4978.6 cm
-1
Scaled (by 0.9573) Zero Point Vibrational Energy (zpe) 4766.0 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 B3PW91/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-0.031 |
|
|
|
2 |
O |
-0.355 |
|
|
|
3 |
H |
0.132 |
|
|
|
4 |
H |
0.254 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.157 |
0.778 |
1.409 |
1.618 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.937 |
-1.026 |
2.557 |
y |
-1.026 |
-18.540 |
0.055 |
z |
2.557 |
0.055 |
-20.055 |
|
Traceless |
| x | y | z |
x |
1.361 |
-1.026 |
2.557 |
y |
-1.026 |
0.455 |
0.055 |
z |
2.557 |
0.055 |
-1.816 |
|
Polar |
3z2-r2 | -3.632 |
x2-y2 | 0.604 |
xy | -1.026 |
xz | 2.557 |
yz | 0.055 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.560 |
-0.147 |
0.063 |
y |
-0.147 |
3.729 |
0.003 |
z |
0.063 |
0.003 |
3.702 |
<r2> (average value of r
2) Å
2
<r2> |
31.587 |
(<r2>)1/2 |
5.620 |