Vibrational Frequencies calculated at HSEh1PBE/6-31G(2df,p)
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' |
3797 |
3637 |
90.18 |
|
|
|
2 |
A' |
3508 |
3359 |
54.23 |
|
|
|
3 |
A' |
2257 |
2162 |
71.36 |
|
|
|
4 |
A' |
1849 |
1771 |
314.55 |
|
|
|
5 |
A' |
1391 |
1332 |
110.40 |
|
|
|
6 |
A' |
1199 |
1148 |
328.79 |
|
|
|
7 |
A' |
839 |
804 |
30.36 |
|
|
|
8 |
A' |
684 |
655 |
39.07 |
|
|
|
9 |
A' |
605 |
579 |
5.02 |
|
|
|
10 |
A' |
533 |
511 |
28.09 |
|
|
|
11 |
A' |
197 |
189 |
4.91 |
|
|
|
12 |
A" |
795 |
761 |
60.05 |
|
|
|
13 |
A" |
729 |
699 |
19.40 |
|
|
|
14 |
A" |
619 |
592 |
78.61 |
|
|
|
15 |
A" |
253 |
242 |
6.75 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9627.2 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 9219.9 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(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.328 |
|
|
|
2 |
C |
0.239 |
|
|
|
3 |
C |
-0.418 |
|
|
|
4 |
O |
-0.379 |
|
|
|
5 |
O |
-0.335 |
|
|
|
6 |
H |
0.239 |
|
|
|
7 |
H |
0.326 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.230 |
-1.023 |
0.000 |
1.600 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.288 |
6.167 |
0.000 |
y |
6.167 |
-18.829 |
0.000 |
z |
0.000 |
0.000 |
-27.314 |
|
Traceless |
| x | y | z |
x |
-6.216 |
6.167 |
0.000 |
y |
6.167 |
9.472 |
0.000 |
z |
0.000 |
0.000 |
-3.255 |
|
Polar |
3z2-r2 | -6.511 |
x2-y2 | -10.459 |
xy | 6.167 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.378 |
0.720 |
0.000 |
y |
0.720 |
8.183 |
0.000 |
z |
0.000 |
0.000 |
2.793 |
<r2> (average value of r
2) Å
2
<r2> |
104.625 |
(<r2>)1/2 |
10.229 |