Vibrational Frequencies calculated at B3LYP/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 |
3411 |
3044 |
0.00 |
77.38 |
0.12 |
0.22 |
| 2 |
Ag |
1841 |
1643 |
0.00 |
7.97 |
0.29 |
0.45 |
| 3 |
Ag |
1482 |
1323 |
0.00 |
33.31 |
0.55 |
0.71 |
| 4 |
Au |
1156 |
1032 |
0.00 |
0.00 |
0.00 |
0.00 |
| 5 |
B1u |
3379 |
3016 |
16.20 |
0.00 |
0.00 |
0.00 |
| 6 |
B1u |
1604 |
1431 |
2.85 |
0.00 |
0.00 |
0.00 |
| 7 |
B2g |
1016 |
907 |
0.00 |
0.16 |
0.75 |
0.86 |
| 8 |
B2u |
3550 |
3168 |
0.14 |
0.00 |
0.00 |
0.00 |
| 9 |
B2u |
879 |
784 |
1.08 |
0.00 |
0.00 |
0.00 |
| 10 |
B3g |
3532 |
3152 |
0.00 |
61.87 |
0.75 |
0.86 |
| 11 |
B3g |
1327 |
1184 |
0.00 |
3.20 |
0.75 |
0.86 |
| 12 |
B3u |
1030 |
919 |
39.89 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 12103.5 cm
-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 10801.2 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 B3LYP/STO-3G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.155 |
|
|
|
| 2 |
C |
-0.155 |
|
|
|
| 3 |
H |
0.077 |
|
|
|
| 4 |
H |
0.077 |
|
|
|
| 5 |
H |
0.077 |
|
|
|
| 6 |
H |
0.077 |
|
|
|
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 |
-13.495 |
0.000 |
0.000 |
| y |
0.000 |
-11.590 |
0.000 |
| z |
0.000 |
0.000 |
-11.654 |
|
| Traceless |
| | x | y | z |
| x |
-1.873 |
0.000 |
0.000 |
| y |
0.000 |
0.985 |
0.000 |
| z |
0.000 |
0.000 |
0.888 |
|
| Polar |
| 3z2-r2 | 1.776 |
| x2-y2 | -1.906 |
| 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 |
0.405 |
0.000 |
0.000 |
| y |
0.000 |
1.636 |
0.000 |
| z |
0.000 |
0.000 |
2.681 |
<r2> (average value of r
2) Å
2
| <r2> |
22.675 |
| (<r2>)1/2 |
4.762 |