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 |
3460 |
3056 |
0.00 |
74.15 |
0.12 |
0.22 |
2 |
Ag |
1872 |
1653 |
0.00 |
7.54 |
0.25 |
0.40 |
3 |
Ag |
1498 |
1322 |
0.00 |
32.48 |
0.56 |
0.72 |
4 |
Au |
1172 |
1035 |
0.00 |
0.00 |
0.00 |
0.00 |
5 |
B1u |
3425 |
3025 |
21.06 |
0.00 |
0.00 |
0.00 |
6 |
B1u |
1612 |
1423 |
3.47 |
0.00 |
0.00 |
0.00 |
7 |
B2g |
1034 |
913 |
0.00 |
0.18 |
0.75 |
0.86 |
8 |
B2u |
3601 |
3180 |
0.02 |
0.00 |
0.00 |
0.00 |
9 |
B2u |
882 |
779 |
1.53 |
0.00 |
0.00 |
0.00 |
10 |
B3g |
3584 |
3165 |
0.00 |
59.22 |
0.75 |
0.86 |
11 |
B3g |
1335 |
1179 |
0.00 |
3.19 |
0.75 |
0.86 |
12 |
B3u |
1044 |
922 |
42.29 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 12259.5 cm
-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 10826.4 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 |
-0.165 |
|
|
|
2 |
C |
-0.165 |
|
|
|
3 |
H |
0.082 |
|
|
|
4 |
H |
0.082 |
|
|
|
5 |
H |
0.082 |
|
|
|
6 |
H |
0.082 |
|
|
|
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 |
-13.490 |
0.000 |
0.000 |
y |
0.000 |
-11.530 |
0.000 |
z |
0.000 |
0.000 |
-11.597 |
|
Traceless |
| x | y | z |
x |
-1.927 |
0.000 |
0.000 |
y |
0.000 |
1.014 |
0.000 |
z |
0.000 |
0.000 |
0.913 |
|
Polar |
3z2-r2 | 1.827 |
x2-y2 | -1.960 |
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 |
0.398 |
0.000 |
0.000 |
y |
0.000 |
1.602 |
0.000 |
z |
0.000 |
0.000 |
2.622 |
<r2> (average value of r
2) Å
2
<r2> |
22.541 |
(<r2>)1/2 |
4.748 |