Vibrational Frequencies calculated at B3PW91/daug-cc-pVTZ
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 |
3815 |
3815 |
76.60 |
|
|
|
2 |
A |
2624 |
2624 |
11.25 |
|
|
|
3 |
A |
1200 |
1200 |
42.91 |
|
|
|
4 |
A |
1014 |
1014 |
1.96 |
|
|
|
5 |
A |
780 |
780 |
59.61 |
|
|
|
6 |
A |
478 |
478 |
74.82 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4955.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4955.6 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/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-0.008 |
|
|
|
2 |
O |
-0.542 |
|
|
|
3 |
H |
0.281 |
|
|
|
4 |
H |
0.269 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.113 |
0.778 |
1.385 |
1.593 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.007 |
-1.002 |
2.531 |
y |
-1.002 |
-18.517 |
0.049 |
z |
2.531 |
0.049 |
-20.022 |
|
Traceless |
| x | y | z |
x |
1.263 |
-1.002 |
2.531 |
y |
-1.002 |
0.497 |
0.049 |
z |
2.531 |
0.049 |
-1.760 |
|
Polar |
3z2-r2 | -3.519 |
x2-y2 | 0.511 |
xy | -1.002 |
xz | 2.531 |
yz | 0.049 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.827 |
-0.160 |
0.072 |
y |
-0.160 |
4.021 |
0.007 |
z |
0.072 |
0.007 |
4.042 |
<r2> (average value of r
2) Å
2
<r2> |
31.772 |
(<r2>)1/2 |
5.637 |