Vibrational Frequencies calculated at HF/cc-pV(T+d)Z
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 |
2835 |
2581 |
0.65 |
|
|
|
2 |
A |
985 |
896 |
0.92 |
|
|
|
3 |
A |
564 |
513 |
0.00 |
|
|
|
4 |
A |
462 |
421 |
16.11 |
|
|
|
5 |
B |
2836 |
2582 |
3.16 |
|
|
|
6 |
B |
990 |
901 |
5.71 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4335.8 cm
-1
Scaled (by 0.9103) Zero Point Vibrational Energy (zpe) 3946.9 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-pV(T+d)Z
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-0.102 |
|
|
|
2 |
S |
-0.102 |
|
|
|
3 |
H |
0.102 |
|
|
|
4 |
H |
0.102 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
1.304 |
1.304 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.012 |
2.291 |
0.000 |
y |
2.291 |
-26.235 |
0.000 |
z |
0.000 |
0.000 |
-27.144 |
|
Traceless |
| x | y | z |
x |
-0.323 |
2.291 |
0.000 |
y |
2.291 |
0.844 |
0.000 |
z |
0.000 |
0.000 |
-0.520 |
|
Polar |
3z2-r2 | -1.041 |
x2-y2 | -0.778 |
xy | 2.291 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.259 |
0.396 |
0.000 |
y |
0.396 |
7.204 |
0.000 |
z |
0.000 |
0.000 |
4.242 |
<r2> (average value of r
2) Å
2
<r2> |
56.839 |
(<r2>)1/2 |
7.539 |