Vibrational Frequencies calculated at B1B95/6-31G(2df,p)
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' |
3273 |
3135 |
5.68 |
|
|
|
2 |
A' |
3207 |
3071 |
2.08 |
|
|
|
3 |
A' |
3179 |
3045 |
1.92 |
|
|
|
4 |
A' |
2727 |
2612 |
1.66 |
|
|
|
5 |
A' |
1689 |
1618 |
40.97 |
|
|
|
6 |
A' |
1430 |
1369 |
7.36 |
|
|
|
7 |
A' |
1304 |
1249 |
1.94 |
|
|
|
8 |
A' |
1084 |
1038 |
23.79 |
|
|
|
9 |
A' |
901 |
863 |
4.58 |
|
|
|
10 |
A' |
720 |
690 |
18.01 |
|
|
|
11 |
A' |
375 |
359 |
4.19 |
|
|
|
12 |
A" |
1007 |
964 |
15.36 |
|
|
|
13 |
A" |
899 |
861 |
35.71 |
|
|
|
14 |
A" |
611 |
586 |
10.72 |
|
|
|
15 |
A" |
294 |
282 |
14.48 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11349.9 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 10869.8 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 B1B95/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.340 |
|
|
|
2 |
C |
-0.041 |
|
|
|
3 |
S |
-0.195 |
|
|
|
4 |
H |
0.126 |
|
|
|
5 |
H |
0.137 |
|
|
|
6 |
H |
0.144 |
|
|
|
7 |
H |
0.169 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.859 |
0.369 |
0.000 |
0.935 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.675 |
-1.955 |
0.000 |
y |
-1.955 |
-22.893 |
0.000 |
z |
0.000 |
0.000 |
-28.803 |
|
Traceless |
| x | y | z |
x |
1.173 |
-1.955 |
0.000 |
y |
-1.955 |
3.845 |
0.000 |
z |
0.000 |
0.000 |
-5.019 |
|
Polar |
3z2-r2 | -10.037 |
x2-y2 | -1.781 |
xy | -1.955 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.053 |
1.469 |
0.000 |
y |
1.469 |
6.934 |
0.000 |
z |
0.000 |
0.000 |
3.468 |
<r2> (average value of r
2) Å
2
<r2> |
72.555 |
(<r2>)1/2 |
8.518 |