Vibrational Frequencies calculated at BLYP/3-21G
| 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' |
1298 |
1291 |
208.17 |
8.83 |
0.32 |
0.49 |
| 2 |
A' |
645 |
641 |
16.63 |
13.14 |
0.31 |
0.47 |
| 3 |
A' |
435 |
433 |
0.25 |
5.37 |
0.67 |
0.81 |
Unscaled Zero Point Vibrational Energy (zpe) 1188.8 cm
-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 1182.3 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 BLYP/3-21G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.041 |
|
|
|
| 2 |
S |
0.212 |
|
|
|
| 3 |
O |
-0.170 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.089 |
-0.206 |
0.000 |
0.225 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-24.662 |
-0.245 |
0.000 |
| y |
-0.245 |
-23.279 |
0.000 |
| z |
0.000 |
0.000 |
-22.814 |
|
| Traceless |
| | x | y | z |
| x |
-1.616 |
-0.245 |
0.000 |
| y |
-0.245 |
0.459 |
0.000 |
| z |
0.000 |
0.000 |
1.157 |
|
| Polar |
| 3z2-r2 | 2.313 |
| x2-y2 | -1.383 |
| xy | -0.245 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
3.147 |
2.320 |
0.000 |
| y |
2.320 |
5.350 |
0.000 |
| z |
0.000 |
0.000 |
1.400 |
<r2> (average value of r
2) Å
2
| <r2> |
59.779 |
| (<r2>)1/2 |
7.732 |