Vibrational Frequencies calculated at B3LYP/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 |
3139 |
3035 |
0.00 |
219.02 |
0.12 |
0.22 |
| 2 |
Ag |
1693 |
1636 |
0.00 |
13.33 |
0.02 |
0.04 |
| 3 |
Ag |
1382 |
1336 |
0.00 |
34.85 |
0.35 |
0.52 |
| 4 |
Au |
1067 |
1032 |
0.00 |
0.00 |
0.00 |
0.00 |
| 5 |
B1u |
3126 |
3021 |
17.64 |
0.00 |
0.00 |
0.00 |
| 6 |
B1u |
1479 |
1430 |
9.26 |
0.00 |
0.00 |
0.00 |
| 7 |
B2g |
984 |
951 |
0.00 |
2.05 |
0.75 |
0.86 |
| 8 |
B2u |
3223 |
3116 |
24.39 |
0.00 |
0.00 |
0.00 |
| 9 |
B2u |
836 |
808 |
0.19 |
0.00 |
0.00 |
0.00 |
| 10 |
B3g |
3195 |
3088 |
0.00 |
128.68 |
0.75 |
0.86 |
| 11 |
B3g |
1247 |
1205 |
0.00 |
0.35 |
0.75 |
0.86 |
| 12 |
B3u |
979 |
946 |
93.37 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 11174.4 cm
-1
Scaled (by 0.9666) 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/cc-pVTZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.231 |
|
|
|
| 2 |
C |
-0.231 |
|
|
|
| 3 |
H |
0.116 |
|
|
|
| 4 |
H |
0.116 |
|
|
|
| 5 |
H |
0.116 |
|
|
|
| 6 |
H |
0.116 |
|
|
|
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 |
0.000 |
0.000 |
0.000 |
0.000 |
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-15.528 |
0.000 |
0.000 |
| y |
0.000 |
-12.432 |
0.000 |
| z |
0.000 |
0.000 |
-12.359 |
|
| Traceless |
| | x | y | z |
| x |
-3.132 |
0.000 |
0.000 |
| y |
0.000 |
1.511 |
0.000 |
| z |
0.000 |
0.000 |
1.621 |
|
| Polar |
| 3z2-r2 | 3.243 |
| x2-y2 | -3.096 |
| 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 |
2.300 |
0.000 |
0.000 |
| y |
0.000 |
3.393 |
0.000 |
| z |
0.000 |
0.000 |
5.059 |
<r2> (average value of r
2) Å
2
| <r2> |
23.113 |
| (<r2>)1/2 |
4.808 |