Vibrational Frequencies calculated at B2PLYP/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 |
3204 |
3041 |
0.00 |
179.75 |
0.13 |
0.22 |
| 2 |
Ag |
1721 |
1634 |
0.00 |
5.48 |
0.08 |
0.14 |
| 3 |
Ag |
1406 |
1335 |
0.00 |
33.03 |
0.42 |
0.59 |
| 4 |
Au |
1078 |
1024 |
0.00 |
0.00 |
0.00 |
0.00 |
| 5 |
B1u |
3188 |
3026 |
16.24 |
0.00 |
0.13 |
0.23 |
| 6 |
B1u |
1511 |
1435 |
5.07 |
0.00 |
0.00 |
0.00 |
| 7 |
B2g |
953 |
905 |
0.00 |
0.56 |
0.75 |
0.86 |
| 8 |
B2u |
3288 |
3121 |
29.93 |
0.00 |
0.00 |
0.00 |
| 9 |
B2u |
843 |
800 |
0.73 |
0.00 |
0.00 |
0.00 |
| 10 |
B3g |
3264 |
3098 |
0.00 |
115.90 |
0.75 |
0.86 |
| 11 |
B3g |
1261 |
1197 |
0.00 |
1.67 |
0.75 |
0.86 |
| 12 |
B3u |
985 |
935 |
86.32 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 11351.2 cm
-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 10774.6 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 B2PLYP/6-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.303 |
|
|
|
| 2 |
C |
-0.303 |
|
|
|
| 3 |
H |
0.151 |
|
|
|
| 4 |
H |
0.151 |
|
|
|
| 5 |
H |
0.151 |
|
|
|
| 6 |
H |
0.151 |
|
|
|
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 |
-15.107 |
0.000 |
0.000 |
| y |
0.000 |
-12.176 |
0.000 |
| z |
0.000 |
0.000 |
-12.039 |
|
| Traceless |
| | x | y | z |
| x |
-2.999 |
0.000 |
0.000 |
| y |
0.000 |
1.397 |
0.000 |
| z |
0.000 |
0.000 |
1.603 |
|
| Polar |
| 3z2-r2 | 3.205 |
| x2-y2 | -2.931 |
| 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 |
1.242 |
0.000 |
0.000 |
| y |
0.000 |
2.993 |
0.000 |
| z |
0.000 |
0.000 |
4.484 |
<r2> (average value of r
2) Å
2
| <r2> |
23.051 |
| (<r2>)1/2 |
4.801 |