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 |
3174 |
3019 |
4.76 |
|
|
|
2 |
A |
3163 |
3008 |
0.65 |
|
|
|
3 |
A |
3153 |
2998 |
7.07 |
|
|
|
4 |
A |
3100 |
2949 |
23.93 |
|
|
|
5 |
A |
3089 |
2938 |
13.60 |
|
|
|
6 |
A |
3079 |
2928 |
3.75 |
|
|
|
7 |
A |
1875 |
1783 |
210.99 |
|
|
|
8 |
A |
1517 |
1443 |
3.11 |
|
|
|
9 |
A |
1470 |
1398 |
6.75 |
|
|
|
10 |
A |
1467 |
1395 |
13.28 |
|
|
|
11 |
A |
1325 |
1260 |
10.73 |
|
|
|
12 |
A |
1317 |
1253 |
15.53 |
|
|
|
13 |
A |
1247 |
1186 |
28.69 |
|
|
|
14 |
A |
1241 |
1181 |
4.73 |
|
|
|
15 |
A |
1183 |
1125 |
8.03 |
|
|
|
16 |
A |
1166 |
1108 |
50.02 |
|
|
|
17 |
A |
1114 |
1059 |
3.81 |
|
|
|
18 |
A |
1019 |
969 |
8.89 |
|
|
|
19 |
A |
995 |
946 |
0.90 |
|
|
|
20 |
A |
888 |
844 |
8.31 |
|
|
|
21 |
A |
845 |
804 |
1.81 |
|
|
|
22 |
A |
808 |
768 |
0.78 |
|
|
|
23 |
A |
743 |
707 |
5.76 |
|
|
|
24 |
A |
697 |
662 |
0.85 |
|
|
|
25 |
A |
566 |
538 |
4.37 |
|
|
|
26 |
A |
490 |
466 |
4.77 |
|
|
|
27 |
A |
449 |
427 |
3.94 |
|
|
|
28 |
A |
432 |
411 |
4.90 |
|
|
|
29 |
A |
190 |
180 |
2.53 |
|
|
|
30 |
A |
70 |
66 |
12.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20934.9 cm
-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 19909.1 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 |
C |
0.458 |
|
|
|
2 |
C |
-0.416 |
|
|
|
3 |
H |
0.214 |
|
|
|
4 |
H |
0.224 |
|
|
|
5 |
C |
-0.501 |
|
|
|
6 |
H |
0.211 |
|
|
|
7 |
H |
0.216 |
|
|
|
8 |
C |
-0.574 |
|
|
|
9 |
S |
0.125 |
|
|
|
10 |
H |
0.238 |
|
|
|
11 |
O |
-0.425 |
|
|
|
12 |
H |
0.232 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.979 |
1.319 |
0.378 |
1.686 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-53.187 |
1.192 |
0.425 |
y |
1.192 |
-37.954 |
-0.042 |
z |
0.425 |
-0.042 |
-41.674 |
|
Traceless |
| x | y | z |
x |
-13.373 |
1.192 |
0.425 |
y |
1.192 |
9.477 |
-0.042 |
z |
0.425 |
-0.042 |
3.897 |
|
Polar |
3z2-r2 | 7.793 |
x2-y2 | -15.233 |
xy | 1.192 |
xz | 0.425 |
yz | -0.042 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.641 |
0.109 |
-0.205 |
y |
0.109 |
8.862 |
0.038 |
z |
-0.205 |
0.038 |
6.299 |
<r2> (average value of r
2) Å
2
<r2> |
184.930 |
(<r2>)1/2 |
13.599 |