Vibrational Frequencies calculated at HSEh1PBE/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 |
A' |
3161 |
3018 |
18.96 |
|
|
|
2 |
A' |
3130 |
2989 |
56.26 |
|
|
|
3 |
A' |
3081 |
2942 |
4.28 |
|
|
|
4 |
A' |
3054 |
2916 |
34.11 |
|
|
|
5 |
A' |
2718 |
2595 |
8.58 |
|
|
|
6 |
A' |
1505 |
1437 |
9.40 |
|
|
|
7 |
A' |
1500 |
1432 |
15.06 |
|
|
|
8 |
A' |
1423 |
1358 |
5.62 |
|
|
|
9 |
A' |
1308 |
1249 |
13.83 |
|
|
|
10 |
A' |
1195 |
1141 |
3.15 |
|
|
|
11 |
A' |
1117 |
1067 |
26.59 |
|
|
|
12 |
A' |
915 |
874 |
1.98 |
|
|
|
13 |
A' |
875 |
836 |
10.59 |
|
|
|
14 |
A' |
631 |
603 |
6.10 |
|
|
|
15 |
A' |
414 |
395 |
0.70 |
|
|
|
16 |
A' |
340 |
325 |
0.26 |
|
|
|
17 |
A' |
275 |
262 |
0.05 |
|
|
|
18 |
A" |
3159 |
3016 |
12.75 |
|
|
|
19 |
A" |
3123 |
2982 |
0.01 |
|
|
|
20 |
A" |
3049 |
2911 |
19.96 |
|
|
|
21 |
A" |
1488 |
1421 |
4.74 |
|
|
|
22 |
A" |
1484 |
1417 |
0.04 |
|
|
|
23 |
A" |
1405 |
1342 |
13.07 |
|
|
|
24 |
A" |
1334 |
1274 |
0.44 |
|
|
|
25 |
A" |
1151 |
1099 |
0.90 |
|
|
|
26 |
A" |
961 |
918 |
0.06 |
|
|
|
27 |
A" |
936 |
894 |
1.82 |
|
|
|
28 |
A" |
330 |
316 |
3.72 |
|
|
|
29 |
A" |
249 |
237 |
0.01 |
|
|
|
30 |
A" |
222 |
212 |
19.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22765.5 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 21736.5 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.028 |
|
|
|
2 |
S |
-0.075 |
|
|
|
3 |
H |
0.199 |
|
|
|
4 |
H |
0.060 |
|
|
|
5 |
C |
-0.625 |
|
|
|
6 |
C |
-0.625 |
|
|
|
7 |
H |
0.169 |
|
|
|
8 |
H |
0.169 |
|
|
|
9 |
H |
0.165 |
|
|
|
10 |
H |
0.185 |
|
|
|
11 |
H |
0.185 |
|
|
|
12 |
H |
0.165 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.351 |
1.833 |
0.000 |
1.866 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.982 |
-1.493 |
0.000 |
y |
-1.493 |
-36.929 |
0.000 |
z |
0.000 |
0.000 |
-35.961 |
|
Traceless |
| x | y | z |
x |
4.463 |
-1.493 |
0.000 |
y |
-1.493 |
-2.957 |
0.000 |
z |
0.000 |
0.000 |
-1.505 |
|
Polar |
3z2-r2 | -3.011 |
x2-y2 | 4.947 |
xy | -1.493 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.394 |
-0.305 |
0.000 |
y |
-0.305 |
9.429 |
0.000 |
z |
0.000 |
0.000 |
8.123 |
<r2> (average value of r
2) Å
2
<r2> |
125.448 |
(<r2>)1/2 |
11.200 |