Vibrational Frequencies calculated at HF/aug-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' |
3269 |
3269 |
11.30 |
|
|
|
2 |
A' |
3189 |
3189 |
31.40 |
|
|
|
3 |
A' |
2851 |
2851 |
2.86 |
|
|
|
4 |
A' |
1607 |
1607 |
7.09 |
|
|
|
5 |
A' |
1484 |
1484 |
8.50 |
|
|
|
6 |
A' |
1195 |
1195 |
12.14 |
|
|
|
7 |
A' |
855 |
855 |
0.71 |
|
|
|
8 |
A' |
763 |
763 |
3.31 |
|
|
|
9 |
A" |
3273 |
3273 |
10.80 |
|
|
|
10 |
A" |
1592 |
1592 |
4.63 |
|
|
|
11 |
A" |
1056 |
1056 |
3.07 |
|
|
|
12 |
A" |
256 |
256 |
12.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10695.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10695.7 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/aug-cc-pV(T+d)Z
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.765 |
|
|
|
2 |
S |
-0.258 |
|
|
|
3 |
H |
0.141 |
|
|
|
4 |
H |
0.311 |
|
|
|
5 |
H |
0.286 |
|
|
|
6 |
H |
0.286 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.765 |
1.493 |
0.000 |
1.678 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.335 |
-1.345 |
0.000 |
y |
-1.345 |
-20.508 |
0.000 |
z |
0.000 |
0.000 |
-22.797 |
|
Traceless |
| x | y | z |
x |
2.318 |
-1.345 |
0.000 |
y |
-1.345 |
0.558 |
0.000 |
z |
0.000 |
0.000 |
-2.876 |
|
Polar |
3z2-r2 | -5.751 |
x2-y2 | 1.174 |
xy | -1.345 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.779 |
-0.166 |
0.000 |
y |
-0.166 |
6.077 |
0.000 |
z |
0.000 |
0.000 |
4.749 |
<r2> (average value of r
2) Å
2
<r2> |
40.327 |
(<r2>)1/2 |
6.350 |