Vibrational Frequencies calculated at HF/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 |
4148 |
3775 |
113.36 |
|
|
|
2 |
A |
2812 |
2560 |
15.19 |
|
|
|
3 |
A |
1304 |
1187 |
58.64 |
|
|
|
4 |
A |
1127 |
1025 |
6.01 |
|
|
|
5 |
A |
883 |
804 |
76.08 |
|
|
|
6 |
A |
500 |
455 |
92.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5387.0 cm
-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 4902.7 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 HF/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.081 |
|
|
|
2 |
O |
-0.407 |
|
|
|
3 |
H |
0.091 |
|
|
|
4 |
H |
0.235 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.026 |
0.933 |
1.495 |
1.762 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.752 |
-1.067 |
2.582 |
y |
-1.067 |
-18.330 |
0.067 |
z |
2.582 |
0.067 |
-19.971 |
|
Traceless |
| x | y | z |
x |
1.398 |
-1.067 |
2.582 |
y |
-1.067 |
0.531 |
0.067 |
z |
2.582 |
0.067 |
-1.930 |
|
Polar |
3z2-r2 | -3.859 |
x2-y2 | 0.578 |
xy | -1.067 |
xz | 2.582 |
yz | 0.067 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.735 |
-0.193 |
0.100 |
y |
-0.193 |
3.094 |
-0.001 |
z |
0.100 |
-0.001 |
2.606 |
<r2> (average value of r
2) Å
2
<r2> |
30.921 |
(<r2>)1/2 |
5.561 |