Vibrational Frequencies calculated at wB97X-D/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 |
3893 |
3893 |
86.75 |
|
|
|
2 |
A |
2685 |
2685 |
10.26 |
|
|
|
3 |
A |
1217 |
1217 |
47.75 |
|
|
|
4 |
A |
1048 |
1048 |
2.78 |
|
|
|
5 |
A |
805 |
805 |
69.12 |
|
|
|
6 |
A |
489 |
489 |
81.54 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5068.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5068.0 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 wB97X-D/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-0.034 |
|
|
|
2 |
O |
-0.364 |
|
|
|
3 |
H |
0.139 |
|
|
|
4 |
H |
0.259 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.150 |
0.819 |
1.421 |
1.647 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.909 |
-1.024 |
2.587 |
y |
-1.024 |
-18.503 |
0.062 |
z |
2.587 |
0.062 |
-20.039 |
|
Traceless |
| x | y | z |
x |
1.363 |
-1.024 |
2.587 |
y |
-1.024 |
0.471 |
0.062 |
z |
2.587 |
0.062 |
-1.834 |
|
Polar |
3z2-r2 | -3.667 |
x2-y2 | 0.595 |
xy | -1.024 |
xz | 2.587 |
yz | 0.062 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.494 |
-0.141 |
0.060 |
y |
-0.141 |
3.700 |
0.003 |
z |
0.060 |
0.003 |
3.680 |
<r2> (average value of r
2) Å
2
<r2> |
31.392 |
(<r2>)1/2 |
5.603 |