Vibrational Frequencies calculated at HSEh1PBE/cc-pVTZ
| 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 |
3158 |
3036 |
0.00 |
215.35 |
0.12 |
0.21 |
| 2 |
Ag |
1704 |
1638 |
0.00 |
15.76 |
0.03 |
0.06 |
| 3 |
Ag |
1381 |
1327 |
0.00 |
33.13 |
0.36 |
0.52 |
| 4 |
Au |
1071 |
1030 |
0.00 |
0.00 |
0.00 |
0.00 |
| 5 |
B1u |
3143 |
3020 |
15.24 |
0.00 |
0.00 |
0.00 |
| 6 |
B1u |
1468 |
1411 |
11.08 |
0.00 |
0.00 |
0.00 |
| 7 |
B2g |
986 |
948 |
0.00 |
2.12 |
0.75 |
0.86 |
| 8 |
B2u |
3247 |
3120 |
19.81 |
0.00 |
0.00 |
0.00 |
| 9 |
B2u |
828 |
796 |
0.34 |
0.00 |
0.00 |
0.00 |
| 10 |
B3g |
3219 |
3093 |
0.00 |
124.50 |
0.75 |
0.86 |
| 11 |
B3g |
1240 |
1192 |
0.00 |
0.36 |
0.75 |
0.86 |
| 12 |
B3u |
980 |
942 |
97.33 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 11211.8 cm
-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 10775.7 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/cc-pVTZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.243 |
|
|
|
| 2 |
C |
-0.243 |
|
|
|
| 3 |
H |
0.121 |
|
|
|
| 4 |
H |
0.121 |
|
|
|
| 5 |
H |
0.121 |
|
|
|
| 6 |
H |
0.121 |
|
|
|
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 |
-15.490 |
0.000 |
0.000 |
| y |
0.000 |
-12.259 |
0.000 |
| z |
0.000 |
0.000 |
-12.196 |
|
| Traceless |
| | x | y | z |
| x |
-3.262 |
0.000 |
0.000 |
| y |
0.000 |
1.584 |
0.000 |
| z |
0.000 |
0.000 |
1.678 |
|
| Polar |
| 3z2-r2 | 3.357 |
| x2-y2 | -3.231 |
| 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 |
2.311 |
0.000 |
0.000 |
| y |
0.000 |
3.375 |
0.000 |
| z |
0.000 |
0.000 |
5.034 |
<r2> (average value of r
2) Å
2
| <r2> |
23.019 |
| (<r2>)1/2 |
4.798 |