Vibrational Frequencies calculated at BLYP/STO-3G
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' |
3427 |
3171 |
11.13 |
|
|
|
2 |
A' |
2000 |
1851 |
169.43 |
|
|
|
3 |
A' |
884 |
818 |
29.25 |
|
|
|
4 |
A' |
871 |
806 |
211.35 |
|
|
|
5 |
A' |
410 |
379 |
15.43 |
|
|
|
6 |
A" |
435 |
402 |
6.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4013.2 cm
-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 3713.0 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 BLYP/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.295 |
|
|
|
2 |
C |
-0.065 |
|
|
|
3 |
S |
0.162 |
|
|
|
4 |
H |
0.198 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.237 |
0.190 |
0.000 |
1.251 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.358 |
2.898 |
0.000 |
y |
2.898 |
-19.222 |
0.000 |
z |
0.000 |
0.000 |
-21.535 |
|
Traceless |
| x | y | z |
x |
-0.980 |
2.898 |
0.000 |
y |
2.898 |
2.224 |
0.000 |
z |
0.000 |
0.000 |
-1.245 |
|
Polar |
3z2-r2 | -2.490 |
x2-y2 | -2.136 |
xy | 2.898 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.989 |
-0.413 |
0.000 |
y |
-0.413 |
5.758 |
0.000 |
z |
0.000 |
0.000 |
0.575 |
<r2> (average value of r
2) Å
2
<r2> |
61.357 |
(<r2>)1/2 |
7.833 |