Vibrational Frequencies calculated at wB97X-D/3-21G
| 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 |
3189 |
3189 |
0.00 |
157.99 |
0.12 |
0.21 |
| 2 |
Ag |
1731 |
1731 |
0.00 |
6.99 |
0.09 |
0.17 |
| 3 |
Ag |
1438 |
1438 |
0.00 |
34.36 |
0.45 |
0.62 |
| 4 |
Au |
1087 |
1087 |
0.00 |
0.00 |
0.00 |
0.00 |
| 5 |
B1u |
3170 |
3170 |
10.13 |
0.00 |
0.00 |
0.00 |
| 6 |
B1u |
1536 |
1536 |
11.65 |
0.00 |
0.00 |
0.00 |
| 7 |
B2g |
1033 |
1033 |
0.00 |
1.55 |
0.75 |
0.86 |
| 8 |
B2u |
3274 |
3274 |
20.58 |
0.00 |
0.00 |
0.00 |
| 9 |
B2u |
887 |
887 |
2.97 |
0.00 |
0.00 |
0.00 |
| 10 |
B3g |
3244 |
3244 |
0.00 |
110.69 |
0.75 |
0.86 |
| 11 |
B3g |
1294 |
1294 |
0.00 |
1.07 |
0.75 |
0.86 |
| 12 |
B3u |
1008 |
1008 |
132.71 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 11445.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11445.2 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 wB97X-D/3-21G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.424 |
|
|
|
| 2 |
C |
-0.424 |
|
|
|
| 3 |
H |
0.212 |
|
|
|
| 4 |
H |
0.212 |
|
|
|
| 5 |
H |
0.212 |
|
|
|
| 6 |
H |
0.212 |
|
|
|
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 |
-15.353 |
0.000 |
0.000 |
| y |
0.000 |
-11.974 |
0.000 |
| z |
0.000 |
0.000 |
-11.815 |
|
| Traceless |
| | x | y | z |
| x |
-3.458 |
0.000 |
0.000 |
| y |
0.000 |
1.610 |
0.000 |
| z |
0.000 |
0.000 |
1.849 |
|
| Polar |
| 3z2-r2 | 3.697 |
| x2-y2 | -3.378 |
| 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 |
0.918 |
0.000 |
0.000 |
| y |
0.000 |
2.822 |
0.000 |
| z |
0.000 |
0.000 |
4.364 |
<r2> (average value of r
2) Å
2
| <r2> |
22.942 |
| (<r2>)1/2 |
4.790 |