Vibrational Frequencies calculated at HSEh1PBE/daug-cc-pVTZ
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' |
3275 |
3275 |
1.23 |
121.04 |
0.20 |
0.33 |
2 |
A' |
3234 |
3234 |
0.13 |
112.89 |
0.24 |
0.39 |
3 |
A' |
3227 |
3227 |
3.06 |
92.61 |
0.49 |
0.66 |
4 |
A' |
1542 |
1542 |
27.05 |
3.93 |
0.04 |
0.08 |
5 |
A' |
1450 |
1450 |
21.39 |
41.88 |
0.17 |
0.29 |
6 |
A' |
1370 |
1370 |
2.97 |
2.71 |
0.72 |
0.84 |
7 |
A' |
1264 |
1264 |
11.77 |
3.10 |
0.17 |
0.30 |
8 |
A' |
1162 |
1162 |
6.05 |
5.40 |
0.41 |
0.59 |
9 |
A' |
1073 |
1073 |
6.05 |
15.00 |
0.13 |
0.23 |
10 |
A' |
896 |
896 |
0.48 |
3.27 |
0.09 |
0.17 |
11 |
A' |
885 |
885 |
52.94 |
17.99 |
0.06 |
0.11 |
12 |
A' |
774 |
774 |
0.28 |
2.80 |
0.73 |
0.85 |
13 |
A' |
626 |
626 |
0.51 |
8.18 |
0.21 |
0.35 |
14 |
A" |
927 |
927 |
0.61 |
0.37 |
0.75 |
0.86 |
15 |
A" |
823 |
823 |
45.98 |
0.04 |
0.75 |
0.86 |
16 |
A" |
743 |
743 |
23.74 |
0.14 |
0.75 |
0.86 |
17 |
A" |
628 |
628 |
16.49 |
0.24 |
0.75 |
0.86 |
18 |
A" |
483 |
483 |
0.01 |
0.45 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12190.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12190.2 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/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.179 |
|
|
|
2 |
C |
-0.717 |
|
|
|
3 |
C |
-0.544 |
|
|
|
4 |
N |
-1.226 |
|
|
|
5 |
C |
-0.271 |
|
|
|
6 |
H |
1.084 |
|
|
|
7 |
H |
0.527 |
|
|
|
8 |
H |
0.969 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.003 |
1.221 |
0.000 |
1.580 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.048 |
-3.395 |
0.000 |
y |
-3.395 |
-37.743 |
0.000 |
z |
0.000 |
0.000 |
-38.204 |
|
Traceless |
| x | y | z |
x |
6.926 |
-3.395 |
0.000 |
y |
-3.395 |
-3.117 |
0.000 |
z |
0.000 |
0.000 |
-3.808 |
|
Polar |
3z2-r2 | -7.617 |
x2-y2 | 6.695 |
xy | -3.395 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.682 |
-0.052 |
0.000 |
y |
-0.052 |
10.368 |
0.000 |
z |
0.000 |
0.000 |
5.895 |
<r2> (average value of r
2) Å
2
<r2> |
105.317 |
(<r2>)1/2 |
10.262 |