Vibrational Frequencies calculated at HF/aug-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' |
3272 |
2979 |
11.11 |
56.80 |
0.75 |
0.85 |
2 |
A' |
3191 |
2905 |
31.65 |
147.94 |
0.00 |
0.00 |
3 |
A' |
2847 |
2592 |
3.14 |
129.14 |
0.24 |
0.38 |
4 |
A' |
1607 |
1463 |
6.99 |
4.04 |
0.75 |
0.85 |
5 |
A' |
1482 |
1349 |
9.11 |
1.60 |
0.15 |
0.27 |
6 |
A' |
1192 |
1086 |
11.79 |
1.68 |
0.71 |
0.83 |
7 |
A' |
854 |
777 |
0.78 |
4.26 |
0.23 |
0.38 |
8 |
A' |
761 |
693 |
3.68 |
24.31 |
0.21 |
0.34 |
9 |
A" |
3276 |
2982 |
10.72 |
64.97 |
0.75 |
0.86 |
10 |
A" |
1593 |
1450 |
4.61 |
3.96 |
0.75 |
0.86 |
11 |
A" |
1056 |
961 |
3.01 |
0.09 |
0.75 |
0.86 |
12 |
A" |
252 |
230 |
12.85 |
0.23 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10691.3 cm
-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 9733.3 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-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.798 |
|
|
|
2 |
S |
-0.244 |
|
|
|
3 |
H |
0.152 |
|
|
|
4 |
H |
0.313 |
|
|
|
5 |
H |
0.289 |
|
|
|
6 |
H |
0.289 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.775 |
1.506 |
0.000 |
1.694 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.339 |
-1.352 |
0.000 |
y |
-1.352 |
-20.521 |
0.000 |
z |
0.000 |
0.000 |
-22.799 |
|
Traceless |
| x | y | z |
x |
2.321 |
-1.352 |
0.000 |
y |
-1.352 |
0.548 |
0.000 |
z |
0.000 |
0.000 |
-2.869 |
|
Polar |
3z2-r2 | -5.737 |
x2-y2 | 1.182 |
xy | -1.352 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.786 |
-0.171 |
0.000 |
y |
-0.171 |
6.092 |
0.000 |
z |
0.000 |
0.000 |
4.739 |
<r2> (average value of r
2) Å
2
<r2> |
40.425 |
(<r2>)1/2 |
6.358 |