Vibrational Frequencies calculated at B1B95/6-311+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 |
3868 |
3868 |
85.09 |
|
|
|
2 |
A |
2652 |
2652 |
10.28 |
|
|
|
3 |
A |
1203 |
1203 |
45.04 |
|
|
|
4 |
A |
1029 |
1029 |
2.56 |
|
|
|
5 |
A |
799 |
799 |
66.97 |
|
|
|
6 |
A |
496 |
496 |
79.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5023.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5023.5 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 B1B95/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-0.041 |
|
|
|
2 |
O |
-0.370 |
|
|
|
3 |
H |
0.143 |
|
|
|
4 |
H |
0.268 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.152 |
0.779 |
1.409 |
1.618 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.913 |
-0.999 |
2.559 |
y |
-0.999 |
-18.515 |
0.058 |
z |
2.559 |
0.058 |
-20.034 |
|
Traceless |
| x | y | z |
x |
1.361 |
-0.999 |
2.559 |
y |
-0.999 |
0.459 |
0.058 |
z |
2.559 |
0.058 |
-1.820 |
|
Polar |
3z2-r2 | -3.640 |
x2-y2 | 0.602 |
xy | -0.999 |
xz | 2.559 |
yz | 0.058 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.501 |
-0.144 |
0.065 |
y |
-0.144 |
3.690 |
0.003 |
z |
0.065 |
0.003 |
3.668 |
<r2> (average value of r
2) Å
2
<r2> |
31.393 |
(<r2>)1/2 |
5.603 |