Vibrational Frequencies calculated at B3LYPultrafine/TZVP
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 |
3780 |
3642 |
64.60 |
|
|
|
2 |
A |
2588 |
2493 |
24.35 |
|
|
|
3 |
A |
1170 |
1127 |
37.66 |
|
|
|
4 |
A |
1004 |
967 |
1.99 |
|
|
|
5 |
A |
739 |
712 |
49.36 |
|
|
|
6 |
A |
468 |
450 |
98.70 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4874.4 cm
-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 4696.0 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 B3LYPultrafine/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.084 |
|
|
|
2 |
O |
-0.460 |
|
|
|
3 |
H |
0.082 |
|
|
|
4 |
H |
0.294 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.254 |
0.855 |
1.704 |
1.924 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.174 |
-1.278 |
2.717 |
y |
-1.278 |
-18.516 |
0.034 |
z |
2.717 |
0.034 |
-20.098 |
|
Traceless |
| x | y | z |
x |
1.134 |
-1.278 |
2.717 |
y |
-1.278 |
0.620 |
0.034 |
z |
2.717 |
0.034 |
-1.754 |
|
Polar |
3z2-r2 | -3.507 |
x2-y2 | 0.342 |
xy | -1.278 |
xz | 2.717 |
yz | 0.034 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.854 |
-0.233 |
0.067 |
y |
-0.233 |
2.972 |
0.009 |
z |
0.067 |
0.009 |
2.242 |
<r2> (average value of r
2) Å
2
<r2> |
32.439 |
(<r2>)1/2 |
5.695 |