Vibrational Frequencies calculated at HSEh1PBE/STO-3G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Ag |
3242 |
2863 |
0.00 |
92.73 |
0.34 |
0.51 |
2 |
Ag |
1845 |
1629 |
0.00 |
27.08 |
0.23 |
0.37 |
3 |
Ag |
1456 |
1286 |
0.00 |
17.35 |
0.75 |
0.85 |
4 |
Ag |
1059 |
935 |
0.00 |
8.46 |
0.69 |
0.82 |
5 |
Ag |
555 |
490 |
0.00 |
3.16 |
0.45 |
0.62 |
6 |
Au |
783 |
692 |
6.46 |
0.00 |
0.00 |
0.00 |
7 |
Au |
144 |
127 |
9.45 |
0.00 |
0.00 |
0.00 |
8 |
Bg |
1021 |
901 |
0.00 |
2.73 |
0.75 |
0.86 |
9 |
Bu |
3244 |
2865 |
47.87 |
0.00 |
0.00 |
0.00 |
10 |
Bu |
1829 |
1615 |
11.82 |
0.00 |
0.00 |
0.00 |
11 |
Bu |
1408 |
1243 |
30.09 |
0.00 |
0.00 |
0.00 |
12 |
Bu |
322 |
285 |
19.06 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 8454.0 cm
-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 7465.8 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/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.066 |
|
|
|
2 |
C |
0.066 |
|
|
|
3 |
H |
0.078 |
|
|
|
4 |
H |
0.078 |
|
|
|
5 |
O |
-0.144 |
|
|
|
6 |
O |
-0.144 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.313 |
-2.017 |
0.000 |
y |
-2.017 |
-25.558 |
0.000 |
z |
0.000 |
0.000 |
-19.181 |
|
Traceless |
| x | y | z |
x |
3.057 |
-2.017 |
0.000 |
y |
-2.017 |
-6.311 |
0.000 |
z |
0.000 |
0.000 |
3.254 |
|
Polar |
3z2-r2 | 6.508 |
x2-y2 | 6.245 |
xy | -2.017 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.102 |
0.512 |
0.000 |
y |
0.512 |
3.304 |
0.000 |
z |
0.000 |
0.000 |
0.725 |
<r2> (average value of r
2) Å
2
<r2> |
77.366 |
(<r2>)1/2 |
8.796 |