Vibrational Frequencies calculated at SVWN/6-311G*
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' |
3596 |
3561 |
32.00 |
160.23 |
0.61 |
0.75 |
2 |
A' |
3460 |
3426 |
32.58 |
274.52 |
0.17 |
0.29 |
3 |
A' |
3008 |
2979 |
31.68 |
172.66 |
0.33 |
0.50 |
4 |
A' |
1606 |
1591 |
243.74 |
4.41 |
0.49 |
0.66 |
5 |
A' |
1444 |
1430 |
156.46 |
0.37 |
0.10 |
0.18 |
6 |
A' |
1311 |
1298 |
36.54 |
3.38 |
0.72 |
0.84 |
7 |
A' |
1119 |
1108 |
20.24 |
16.82 |
0.50 |
0.66 |
8 |
A' |
884 |
876 |
13.13 |
11.44 |
0.24 |
0.39 |
9 |
A' |
430 |
426 |
2.39 |
3.28 |
0.75 |
0.86 |
10 |
A" |
914 |
905 |
44.49 |
0.53 |
0.75 |
0.86 |
11 |
A" |
636 |
630 |
11.77 |
2.47 |
0.75 |
0.86 |
12 |
A" |
404 |
400 |
227.91 |
1.79 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9404.6 cm
-1
Scaled (by 0.9904) Zero Point Vibrational Energy (zpe) 9314.3 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 SVWN/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.213 |
|
|
|
2 |
S |
-0.133 |
|
|
|
3 |
N |
-0.659 |
|
|
|
4 |
H |
0.243 |
|
|
|
5 |
H |
0.390 |
|
|
|
6 |
H |
0.373 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
3.405 |
3.117 |
0.000 |
4.617 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.455 |
1.506 |
0.000 |
y |
1.506 |
-22.778 |
0.000 |
z |
0.000 |
0.000 |
-27.963 |
|
Traceless |
| x | y | z |
x |
2.916 |
1.506 |
0.000 |
y |
1.506 |
2.431 |
0.000 |
z |
0.000 |
0.000 |
-5.346 |
|
Polar |
3z2-r2 | -10.692 |
x2-y2 | 0.323 |
xy | 1.506 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.686 |
2.353 |
0.000 |
y |
2.353 |
7.024 |
0.000 |
z |
0.000 |
0.000 |
2.521 |
<r2> (average value of r
2) Å
2
<r2> |
67.109 |
(<r2>)1/2 |
8.192 |