Vibrational Frequencies calculated at B3LYPultrafine/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 |
3785 |
3785 |
74.80 |
|
|
|
2 |
A |
2605 |
2605 |
12.18 |
|
|
|
3 |
A |
1197 |
1197 |
42.96 |
|
|
|
4 |
A |
1009 |
1009 |
1.61 |
|
|
|
5 |
A |
758 |
758 |
58.40 |
|
|
|
6 |
A |
469 |
469 |
75.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4911.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4911.4 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 B3LYPultrafine/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.104 |
|
|
|
2 |
O |
-0.520 |
|
|
|
3 |
H |
0.204 |
|
|
|
4 |
H |
0.212 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.043 |
0.754 |
1.391 |
1.582 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.224 |
-0.982 |
2.554 |
y |
-0.982 |
-18.727 |
0.048 |
z |
2.554 |
0.048 |
-20.229 |
|
Traceless |
| x | y | z |
x |
1.254 |
-0.982 |
2.554 |
y |
-0.982 |
0.500 |
0.048 |
z |
2.554 |
0.048 |
-1.754 |
|
Polar |
3z2-r2 | -3.508 |
x2-y2 | 0.503 |
xy | -0.982 |
xz | 2.554 |
yz | 0.048 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.933 |
-0.159 |
0.071 |
y |
-0.159 |
4.084 |
0.007 |
z |
0.071 |
0.007 |
4.119 |
<r2> (average value of r
2) Å
2
<r2> |
32.129 |
(<r2>)1/2 |
5.668 |