Vibrational Frequencies calculated at BLYP/6-31G*
| 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 |
3082 |
3057 |
0.00 |
190.44 |
0.12 |
0.22 |
| 2 |
Ag |
1664 |
1651 |
0.00 |
5.14 |
0.08 |
0.16 |
| 3 |
Ag |
1359 |
1348 |
0.00 |
34.66 |
0.43 |
0.60 |
| 4 |
Au |
1040 |
1032 |
0.00 |
0.00 |
0.00 |
0.00 |
| 5 |
B1u |
3069 |
3044 |
22.00 |
0.00 |
0.00 |
0.00 |
| 6 |
B1u |
1458 |
1447 |
3.87 |
0.00 |
0.00 |
0.00 |
| 7 |
B2g |
907 |
900 |
0.00 |
0.27 |
0.75 |
0.86 |
| 8 |
B2u |
3161 |
3135 |
39.96 |
0.00 |
0.00 |
0.00 |
| 9 |
B2u |
815 |
808 |
0.72 |
0.00 |
0.00 |
0.00 |
| 10 |
B3g |
3134 |
3109 |
0.00 |
126.06 |
0.75 |
0.86 |
| 11 |
B3g |
1217 |
1207 |
0.00 |
1.87 |
0.75 |
0.86 |
| 12 |
B3u |
940 |
933 |
74.19 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 10923.0 cm
-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 10834.5 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 BLYP/6-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.249 |
|
|
|
| 2 |
C |
-0.249 |
|
|
|
| 3 |
H |
0.125 |
|
|
|
| 4 |
H |
0.125 |
|
|
|
| 5 |
H |
0.125 |
|
|
|
| 6 |
H |
0.125 |
|
|
|
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 |
-14.991 |
0.000 |
0.000 |
| y |
0.000 |
-12.205 |
0.000 |
| z |
0.000 |
0.000 |
-12.109 |
|
| Traceless |
| | x | y | z |
| x |
-2.835 |
0.000 |
0.000 |
| y |
0.000 |
1.345 |
0.000 |
| z |
0.000 |
0.000 |
1.489 |
|
| Polar |
| 3z2-r2 | 2.978 |
| x2-y2 | -2.787 |
| 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 |
1.275 |
0.000 |
0.000 |
| y |
0.000 |
3.106 |
0.000 |
| z |
0.000 |
0.000 |
4.600 |
<r2> (average value of r
2) Å
2
| <r2> |
23.273 |
| (<r2>)1/2 |
4.824 |