Vibrational Frequencies calculated at BLYP/6-31+G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3331 |
3314 |
3.76 |
|
|
|
2 |
A1 |
1304 |
1297 |
8.73 |
|
|
|
3 |
A1 |
546 |
543 |
5.00 |
|
|
|
4 |
E |
3424 |
3406 |
82.31 |
|
|
|
4 |
E |
3424 |
3406 |
82.32 |
|
|
|
5 |
E |
1614 |
1606 |
32.90 |
|
|
|
5 |
E |
1614 |
1606 |
32.89 |
|
|
|
6 |
E |
797 |
793 |
29.57 |
|
|
|
6 |
E |
797 |
793 |
29.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8425.3 cm
-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 8380.6 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.758 |
|
|
|
2 |
S |
-0.360 |
|
|
|
3 |
H |
0.373 |
|
|
|
4 |
H |
0.373 |
|
|
|
5 |
H |
0.373 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-6.320 |
6.320 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.054 |
0.000 |
0.000 |
y |
0.000 |
-22.054 |
0.000 |
z |
0.000 |
0.000 |
-15.155 |
|
Traceless |
| x | y | z |
x |
-3.449 |
0.000 |
0.000 |
y |
0.000 |
-3.449 |
0.000 |
z |
0.000 |
0.000 |
6.899 |
|
Polar |
3z2-r2 | 13.798 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.181 |
0.000 |
0.000 |
y |
0.000 |
4.181 |
-0.000 |
z |
0.000 |
-0.000 |
5.794 |
<r2> (average value of r
2) Å
2
<r2> |
40.116 |
(<r2>)1/2 |
6.334 |