Vibrational Frequencies calculated at HSEh1PBE/6-311G*
| 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 |
3162 |
3034 |
0.00 |
194.26 |
0.15 |
0.27 |
| 2 |
Ag |
1714 |
1645 |
0.00 |
11.76 |
0.03 |
0.06 |
| 3 |
Ag |
1388 |
1332 |
0.00 |
31.88 |
0.40 |
0.57 |
| 4 |
Au |
1072 |
1029 |
0.00 |
0.00 |
0.00 |
0.00 |
| 5 |
B1u |
3144 |
3017 |
22.79 |
0.00 |
0.00 |
0.00 |
| 6 |
B1u |
1475 |
1415 |
10.89 |
0.00 |
0.00 |
0.00 |
| 7 |
B2g |
960 |
922 |
0.00 |
1.63 |
0.75 |
0.86 |
| 8 |
B2u |
3249 |
3118 |
32.87 |
0.00 |
0.00 |
0.00 |
| 9 |
B2u |
835 |
801 |
1.17 |
0.00 |
0.00 |
0.00 |
| 10 |
B3g |
3222 |
3091 |
0.00 |
129.84 |
0.75 |
0.86 |
| 11 |
B3g |
1246 |
1195 |
0.00 |
0.56 |
0.75 |
0.86 |
| 12 |
B3u |
971 |
932 |
114.36 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 11218.5 cm
-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 10765.3 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/6-311G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.436 |
|
|
|
| 2 |
C |
-0.436 |
|
|
|
| 3 |
H |
0.218 |
|
|
|
| 4 |
H |
0.218 |
|
|
|
| 5 |
H |
0.218 |
|
|
|
| 6 |
H |
0.218 |
|
|
|
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 |
-15.613 |
0.000 |
0.000 |
| y |
0.000 |
-12.117 |
0.000 |
| z |
0.000 |
0.000 |
-12.084 |
|
| Traceless |
| | x | y | z |
| x |
-3.512 |
0.000 |
0.000 |
| y |
0.000 |
1.731 |
0.000 |
| z |
0.000 |
0.000 |
1.781 |
|
| Polar |
| 3z2-r2 | 3.563 |
| x2-y2 | -3.496 |
| 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 |
1.750 |
0.000 |
0.000 |
| y |
0.000 |
3.089 |
0.000 |
| z |
0.000 |
0.000 |
4.818 |
<r2> (average value of r
2) Å
2
| <r2> |
23.064 |
| (<r2>)1/2 |
4.803 |