Vibrational Frequencies calculated at HSEh1PBE/6-31G*
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' |
3309 |
3147 |
1.51 |
111.96 |
0.22 |
0.36 |
2 |
A' |
3273 |
3113 |
0.46 |
104.09 |
0.29 |
0.45 |
3 |
A' |
3263 |
3103 |
5.28 |
105.61 |
0.44 |
0.61 |
4 |
A' |
1568 |
1492 |
29.67 |
0.99 |
0.09 |
0.17 |
5 |
A' |
1485 |
1412 |
26.31 |
29.07 |
0.26 |
0.41 |
6 |
A' |
1386 |
1318 |
2.92 |
2.18 |
0.69 |
0.82 |
7 |
A' |
1281 |
1219 |
11.61 |
2.92 |
0.52 |
0.68 |
8 |
A' |
1177 |
1119 |
6.50 |
7.36 |
0.68 |
0.81 |
9 |
A' |
1088 |
1035 |
7.79 |
10.32 |
0.30 |
0.46 |
10 |
A' |
901 |
857 |
0.84 |
3.88 |
0.20 |
0.34 |
11 |
A' |
887 |
844 |
56.26 |
10.20 |
0.17 |
0.29 |
12 |
A' |
773 |
735 |
0.38 |
5.72 |
0.74 |
0.85 |
13 |
A' |
628 |
597 |
1.03 |
9.79 |
0.38 |
0.55 |
14 |
A" |
910 |
866 |
0.05 |
1.51 |
0.75 |
0.86 |
15 |
A" |
814 |
774 |
50.70 |
0.30 |
0.75 |
0.86 |
16 |
A" |
736 |
700 |
18.49 |
2.78 |
0.75 |
0.86 |
17 |
A" |
623 |
592 |
15.72 |
0.59 |
0.75 |
0.86 |
18 |
A" |
479 |
456 |
0.02 |
0.78 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12291.3 cm
-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 11689.0 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/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.287 |
|
|
|
2 |
C |
-0.174 |
|
|
|
3 |
C |
-0.411 |
|
|
|
4 |
N |
-0.353 |
|
|
|
5 |
C |
0.027 |
|
|
|
6 |
H |
0.216 |
|
|
|
7 |
H |
0.218 |
|
|
|
8 |
H |
0.189 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.970 |
1.092 |
0.000 |
1.461 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.344 |
-3.325 |
0.000 |
y |
-3.325 |
-37.101 |
0.000 |
z |
0.000 |
0.000 |
-37.785 |
|
Traceless |
| x | y | z |
x |
7.099 |
-3.325 |
0.000 |
y |
-3.325 |
-3.036 |
0.000 |
z |
0.000 |
0.000 |
-4.062 |
|
Polar |
3z2-r2 | -8.124 |
x2-y2 | 6.757 |
xy | -3.325 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.161 |
-0.118 |
0.000 |
y |
-0.118 |
8.813 |
0.000 |
z |
0.000 |
0.000 |
3.487 |
<r2> (average value of r
2) Å
2
<r2> |
105.696 |
(<r2>)1/2 |
10.281 |