Vibrational Frequencies calculated at HSEh1PBE/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' |
3728 |
3581 |
277.81 |
|
|
|
2 |
A' |
2096 |
2013 |
743.13 |
|
|
|
3 |
A' |
894 |
859 |
4.87 |
|
|
|
4 |
A' |
613 |
589 |
323.41 |
|
|
|
5 |
A' |
452 |
434 |
112.73 |
|
|
|
6 |
A" |
489 |
470 |
1.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4135.8 cm
-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 3972.0 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 HSEh1PBE/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.431 |
|
|
|
2 |
C |
0.131 |
|
|
|
3 |
S |
0.040 |
|
|
|
4 |
H |
0.261 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.196 |
1.899 |
0.000 |
2.244 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.509 |
3.125 |
0.000 |
y |
3.125 |
-19.214 |
0.000 |
z |
0.000 |
0.000 |
-25.369 |
|
Traceless |
| x | y | z |
x |
-2.218 |
3.125 |
0.000 |
y |
3.125 |
5.725 |
0.000 |
z |
0.000 |
0.000 |
-3.507 |
|
Polar |
3z2-r2 | -7.015 |
x2-y2 | -5.295 |
xy | 3.125 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.407 |
-0.169 |
0.000 |
y |
-0.169 |
8.979 |
0.000 |
z |
0.000 |
0.000 |
2.257 |
<r2> (average value of r
2) Å
2
<r2> |
60.668 |
(<r2>)1/2 |
7.789 |