Vibrational Frequencies calculated at HSEh1PBE/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' |
3568 |
3151 |
1.49 |
|
|
|
2 |
A' |
3433 |
3032 |
28.92 |
|
|
|
3 |
A' |
3354 |
2962 |
22.50 |
|
|
|
4 |
A' |
1827 |
1613 |
3.56 |
|
|
|
5 |
A' |
1632 |
1441 |
5.02 |
|
|
|
6 |
A' |
1420 |
1254 |
1.48 |
|
|
|
7 |
A' |
1109 |
979 |
50.70 |
|
|
|
8 |
A' |
978 |
863 |
16.58 |
|
|
|
9 |
A' |
871 |
769 |
30.43 |
|
|
|
10 |
A' |
646 |
570 |
63.94 |
|
|
|
11 |
A' |
593 |
524 |
57.91 |
|
|
|
12 |
A' |
299 |
264 |
14.32 |
|
|
|
13 |
A' |
270 |
239 |
13.15 |
|
|
|
14 |
A' |
217 |
192 |
5.93 |
|
|
|
15 |
A" |
3631 |
3207 |
11.78 |
|
|
|
16 |
A" |
3571 |
3154 |
2.30 |
|
|
|
17 |
A" |
1633 |
1442 |
4.52 |
|
|
|
18 |
A" |
1154 |
1020 |
7.94 |
|
|
|
19 |
A" |
1030 |
910 |
31.28 |
|
|
|
20 |
A" |
920 |
812 |
0.44 |
|
|
|
21 |
A" |
278 |
246 |
11.03 |
|
|
|
22 |
A" |
196 |
173 |
6.04 |
|
|
|
23 |
A" |
120 |
106 |
38.08 |
|
|
|
24 |
A" |
35 |
31 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16393.1 cm
-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 14476.7 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/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.302 |
|
|
|
2 |
S |
0.796 |
|
|
|
3 |
N |
-0.398 |
|
|
|
4 |
O |
-0.345 |
|
|
|
5 |
O |
-0.345 |
|
|
|
6 |
H |
0.099 |
|
|
|
7 |
H |
0.106 |
|
|
|
8 |
H |
0.106 |
|
|
|
9 |
H |
0.142 |
|
|
|
10 |
H |
0.142 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.589 |
1.109 |
0.000 |
1.256 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.177 |
-5.260 |
0.000 |
y |
-5.260 |
-33.018 |
0.000 |
z |
0.000 |
0.000 |
-37.470 |
|
Traceless |
| x | y | z |
x |
2.067 |
-5.260 |
0.000 |
y |
-5.260 |
2.306 |
0.000 |
z |
0.000 |
0.000 |
-4.373 |
|
Polar |
3z2-r2 | -8.745 |
x2-y2 | -0.159 |
xy | -5.260 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.003 |
-0.353 |
0.000 |
y |
-0.353 |
4.389 |
0.000 |
z |
0.000 |
0.000 |
4.453 |
<r2> (average value of r
2) Å
2
<r2> |
139.418 |
(<r2>)1/2 |
11.808 |