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 |
3302 |
3140 |
1.56 |
|
|
|
2 |
A |
3270 |
3110 |
0.95 |
|
|
|
3 |
A |
3173 |
3017 |
12.31 |
|
|
|
4 |
A |
3146 |
2992 |
11.09 |
|
|
|
5 |
A |
3077 |
2927 |
19.92 |
|
|
|
6 |
A |
1608 |
1529 |
35.01 |
|
|
|
7 |
A |
1524 |
1449 |
48.89 |
|
|
|
8 |
A |
1510 |
1436 |
2.94 |
|
|
|
9 |
A |
1503 |
1429 |
7.02 |
|
|
|
10 |
A |
1438 |
1368 |
4.20 |
|
|
|
11 |
A |
1385 |
1317 |
13.82 |
|
|
|
12 |
A |
1274 |
1212 |
1.03 |
|
|
|
13 |
A |
1181 |
1123 |
3.42 |
|
|
|
14 |
A |
1076 |
1024 |
5.45 |
|
|
|
15 |
A |
1028 |
977 |
9.50 |
|
|
|
16 |
A |
966 |
918 |
15.43 |
|
|
|
17 |
A |
906 |
862 |
29.30 |
|
|
|
18 |
A |
851 |
810 |
12.58 |
|
|
|
19 |
A |
825 |
785 |
41.49 |
|
|
|
20 |
A |
739 |
703 |
9.90 |
|
|
|
21 |
A |
686 |
652 |
1.45 |
|
|
|
22 |
A |
658 |
626 |
0.36 |
|
|
|
23 |
A |
565 |
538 |
1.82 |
|
|
|
24 |
A |
495 |
470 |
2.02 |
|
|
|
25 |
A |
334 |
318 |
2.49 |
|
|
|
26 |
A |
234 |
223 |
4.03 |
|
|
|
27 |
A |
128 |
121 |
0.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18440.8 cm
-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 17537.2 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/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.213 |
|
|
|
2 |
C |
0.292 |
|
|
|
3 |
C |
-0.172 |
|
|
|
4 |
H |
0.198 |
|
|
|
5 |
H |
0.178 |
|
|
|
6 |
H |
0.198 |
|
|
|
7 |
C |
-0.570 |
|
|
|
8 |
S |
0.276 |
|
|
|
9 |
N |
-0.384 |
|
|
|
10 |
H |
0.210 |
|
|
|
11 |
C |
-0.439 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.114 |
-1.167 |
0.000 |
1.173 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.707 |
-3.902 |
0.000 |
y |
-3.902 |
-40.632 |
0.000 |
z |
0.000 |
0.000 |
-43.924 |
|
Traceless |
| x | y | z |
x |
3.571 |
-3.902 |
0.000 |
y |
-3.902 |
0.684 |
0.000 |
z |
0.000 |
0.000 |
-4.255 |
|
Polar |
3z2-r2 | -8.510 |
x2-y2 | 1.925 |
xy | -3.902 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.611 |
0.253 |
0.000 |
y |
0.253 |
9.368 |
0.000 |
z |
0.000 |
0.000 |
4.904 |
<r2> (average value of r
2) Å
2
<r2> |
178.583 |
(<r2>)1/2 |
13.363 |