Vibrational Frequencies calculated at BLYP/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 |
3079 |
3059 |
0.00 |
166.13 |
0.11 |
0.20 |
| 2 |
Ag |
1656 |
1645 |
0.00 |
5.20 |
0.23 |
0.37 |
| 3 |
Ag |
1391 |
1382 |
0.00 |
33.11 |
0.45 |
0.62 |
| 4 |
Au |
1050 |
1043 |
0.00 |
0.00 |
0.00 |
0.00 |
| 5 |
B1u |
3065 |
3045 |
16.73 |
0.00 |
0.00 |
0.00 |
| 6 |
B1u |
1501 |
1491 |
6.20 |
0.00 |
0.00 |
0.00 |
| 7 |
B2g |
942 |
936 |
0.00 |
0.70 |
0.75 |
0.86 |
| 8 |
B2u |
3160 |
3139 |
33.94 |
0.00 |
0.00 |
0.00 |
| 9 |
B2u |
852 |
846 |
1.99 |
0.00 |
0.00 |
0.00 |
| 10 |
B3g |
3127 |
3106 |
0.00 |
115.05 |
0.75 |
0.86 |
| 11 |
B3g |
1253 |
1245 |
0.00 |
1.31 |
0.75 |
0.86 |
| 12 |
B3u |
951 |
944 |
99.57 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 11012.9 cm
-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 10941.3 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 BLYP/3-21G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.342 |
|
|
|
| 2 |
C |
-0.342 |
|
|
|
| 3 |
H |
0.171 |
|
|
|
| 4 |
H |
0.171 |
|
|
|
| 5 |
H |
0.171 |
|
|
|
| 6 |
H |
0.171 |
|
|
|
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 |
-15.233 |
0.000 |
0.000 |
| y |
0.000 |
-12.214 |
0.000 |
| z |
0.000 |
0.000 |
-12.040 |
|
| Traceless |
| | x | y | z |
| x |
-3.106 |
0.000 |
0.000 |
| y |
0.000 |
1.423 |
0.000 |
| z |
0.000 |
0.000 |
1.683 |
|
| Polar |
| 3z2-r2 | 3.367 |
| x2-y2 | -3.019 |
| 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 |
0.942 |
0.000 |
0.000 |
| y |
0.000 |
2.901 |
0.000 |
| z |
0.000 |
0.000 |
4.373 |
<r2> (average value of r
2) Å
2
| <r2> |
23.275 |
| (<r2>)1/2 |
4.824 |