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 |
3162 |
3019 |
7.48 |
|
|
|
2 |
A |
3153 |
3010 |
5.54 |
|
|
|
3 |
A |
3135 |
2993 |
16.31 |
|
|
|
4 |
A |
3091 |
2951 |
18.21 |
|
|
|
5 |
A |
3081 |
2942 |
23.65 |
|
|
|
6 |
A |
3064 |
2926 |
5.83 |
|
|
|
7 |
A |
1832 |
1749 |
433.18 |
|
|
|
8 |
A |
1502 |
1434 |
1.01 |
|
|
|
9 |
A |
1486 |
1419 |
8.70 |
|
|
|
10 |
A |
1457 |
1391 |
10.03 |
|
|
|
11 |
A |
1364 |
1302 |
0.08 |
|
|
|
12 |
A |
1319 |
1259 |
6.11 |
|
|
|
13 |
A |
1313 |
1253 |
5.85 |
|
|
|
14 |
A |
1252 |
1195 |
2.11 |
|
|
|
15 |
A |
1198 |
1144 |
1.38 |
|
|
|
16 |
A |
1122 |
1071 |
13.89 |
|
|
|
17 |
A |
1087 |
1038 |
63.43 |
|
|
|
18 |
A |
1044 |
996 |
42.05 |
|
|
|
19 |
A |
1037 |
990 |
1.09 |
|
|
|
20 |
A |
935 |
893 |
8.43 |
|
|
|
21 |
A |
878 |
838 |
8.58 |
|
|
|
22 |
A |
845 |
807 |
11.81 |
|
|
|
23 |
A |
713 |
681 |
1.95 |
|
|
|
24 |
A |
642 |
613 |
39.25 |
|
|
|
25 |
A |
606 |
579 |
10.21 |
|
|
|
26 |
A |
486 |
464 |
0.64 |
|
|
|
27 |
A |
481 |
459 |
2.14 |
|
|
|
28 |
A |
408 |
390 |
3.52 |
|
|
|
29 |
A |
231 |
220 |
1.35 |
|
|
|
30 |
A |
133 |
127 |
0.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21026.5 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 20076.1 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.295 |
|
|
|
2 |
H |
0.205 |
|
|
|
3 |
H |
0.208 |
|
|
|
4 |
C |
-0.324 |
|
|
|
5 |
H |
0.181 |
|
|
|
6 |
H |
0.194 |
|
|
|
7 |
C |
-0.476 |
|
|
|
8 |
H |
0.211 |
|
|
|
9 |
H |
0.207 |
|
|
|
10 |
C |
0.073 |
|
|
|
11 |
O |
-0.382 |
|
|
|
12 |
S |
0.198 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
4.082 |
1.764 |
0.396 |
4.464 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-47.982 |
-0.216 |
-0.038 |
y |
-0.216 |
-42.581 |
0.138 |
z |
-0.038 |
0.138 |
-42.457 |
|
Traceless |
| x | y | z |
x |
-5.463 |
-0.216 |
-0.038 |
y |
-0.216 |
2.639 |
0.138 |
z |
-0.038 |
0.138 |
2.824 |
|
Polar |
3z2-r2 | 5.649 |
x2-y2 | -5.402 |
xy | -0.216 |
xz | -0.038 |
yz | 0.138 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.206 |
-0.494 |
0.110 |
y |
-0.494 |
10.435 |
0.127 |
z |
0.110 |
0.127 |
7.404 |
<r2> (average value of r
2) Å
2
<r2> |
178.297 |
(<r2>)1/2 |
13.353 |