Vibrational Frequencies calculated at M06-2X/6-31+G**
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 |
3873 |
3688 |
98.76 |
|
|
|
2 |
A |
2673 |
2545 |
20.00 |
|
|
|
3 |
A |
1202 |
1145 |
48.11 |
|
|
|
4 |
A |
1022 |
973 |
5.73 |
|
|
|
5 |
A |
801 |
763 |
62.03 |
|
|
|
6 |
A |
487 |
464 |
112.63 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5029.1 cm
-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 4788.7 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 M06-2X/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.162 |
|
|
|
2 |
O |
-0.616 |
|
|
|
3 |
H |
0.069 |
|
|
|
4 |
H |
0.386 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.157 |
0.897 |
1.694 |
1.923 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.218 |
-1.368 |
2.858 |
y |
-1.368 |
-18.659 |
0.036 |
z |
2.858 |
0.036 |
-20.223 |
|
Traceless |
| x | y | z |
x |
1.223 |
-1.368 |
2.858 |
y |
-1.368 |
0.562 |
0.036 |
z |
2.858 |
0.036 |
-1.785 |
|
Polar |
3z2-r2 | -3.569 |
x2-y2 | 0.441 |
xy | -1.368 |
xz | 2.858 |
yz | 0.036 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.871 |
-0.229 |
0.052 |
y |
-0.229 |
3.068 |
0.007 |
z |
0.052 |
0.007 |
2.992 |
<r2> (average value of r
2) Å
2
<r2> |
31.983 |
(<r2>)1/2 |
5.655 |