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 |
A1 |
3409 |
3261 |
1.79 |
|
|
|
2 |
A1 |
1891 |
1809 |
540.77 |
|
|
|
3 |
A1 |
1681 |
1608 |
0.00 |
|
|
|
4 |
A1 |
1186 |
1135 |
79.57 |
|
|
|
5 |
A1 |
1086 |
1039 |
69.68 |
|
|
|
6 |
A1 |
867 |
829 |
30.56 |
|
|
|
7 |
A1 |
729 |
697 |
2.93 |
|
|
|
8 |
A2 |
882 |
843 |
0.00 |
|
|
|
9 |
A2 |
567 |
543 |
0.00 |
|
|
|
10 |
B1 |
779 |
745 |
34.02 |
|
|
|
11 |
B1 |
709 |
678 |
77.44 |
|
|
|
12 |
B1 |
246 |
236 |
2.87 |
|
|
|
13 |
B2 |
3380 |
3233 |
13.10 |
|
|
|
14 |
B2 |
1345 |
1287 |
6.79 |
|
|
|
15 |
B2 |
1059 |
1013 |
78.99 |
|
|
|
16 |
B2 |
984 |
942 |
62.32 |
|
|
|
17 |
B2 |
887 |
848 |
1.50 |
|
|
|
18 |
B2 |
505 |
483 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11096.4 cm
-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 10614.9 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
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.735 |
|
|
|
2 |
O |
-0.374 |
|
|
|
3 |
O |
-0.496 |
|
|
|
4 |
O |
-0.496 |
|
|
|
5 |
C |
0.073 |
|
|
|
6 |
C |
0.073 |
|
|
|
7 |
H |
0.242 |
|
|
|
8 |
H |
0.242 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-5.131 |
5.131 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.109 |
0.000 |
0.000 |
y |
0.000 |
-34.171 |
0.000 |
z |
0.000 |
0.000 |
-32.803 |
|
Traceless |
| x | y | z |
x |
0.378 |
0.000 |
0.000 |
y |
0.000 |
-1.215 |
0.000 |
z |
0.000 |
0.000 |
0.837 |
|
Polar |
3z2-r2 | 1.673 |
x2-y2 | 1.062 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.229 |
0.000 |
0.000 |
y |
0.000 |
5.269 |
0.000 |
z |
0.000 |
0.000 |
7.215 |
<r2> (average value of r
2) Å
2
<r2> |
118.023 |
(<r2>)1/2 |
10.864 |