Vibrational Frequencies calculated at PBE1PBE/daug-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 |
3158 |
3158 |
0.00 |
215.52 |
0.10 |
0.18 |
2 |
Ag |
1701 |
1701 |
0.00 |
36.38 |
0.01 |
0.02 |
3 |
Ag |
1379 |
1379 |
0.00 |
39.50 |
0.21 |
0.35 |
4 |
Au |
1067 |
1067 |
0.00 |
0.00 |
0.00 |
0.00 |
5 |
B1u |
3142 |
3142 |
14.07 |
0.00 |
0.00 |
0.00 |
6 |
B1u |
1466 |
1466 |
11.44 |
0.00 |
0.00 |
0.00 |
7 |
B2g |
986 |
986 |
0.00 |
2.92 |
0.75 |
0.86 |
8 |
B2u |
3246 |
3246 |
16.43 |
0.00 |
0.00 |
0.00 |
9 |
B2u |
825 |
825 |
0.12 |
0.00 |
0.00 |
0.00 |
10 |
B3g |
3218 |
3218 |
0.00 |
119.37 |
0.75 |
0.86 |
11 |
B3g |
1239 |
1239 |
0.00 |
0.08 |
0.75 |
0.86 |
12 |
B3u |
980 |
980 |
99.72 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 11202.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11202.7 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 PBE1PBE/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.989 |
|
|
|
2 |
C |
-0.989 |
|
|
|
3 |
H |
0.494 |
|
|
|
4 |
H |
0.494 |
|
|
|
5 |
H |
0.494 |
|
|
|
6 |
H |
0.494 |
|
|
|
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 |
-15.665 |
0.000 |
0.000 |
y |
0.000 |
-12.323 |
0.000 |
z |
0.000 |
0.000 |
-12.259 |
|
Traceless |
| x | y | z |
x |
-3.374 |
0.000 |
0.000 |
y |
0.000 |
1.639 |
0.000 |
z |
0.000 |
0.000 |
1.735 |
|
Polar |
3z2-r2 | 3.470 |
x2-y2 | -3.342 |
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 |
3.326 |
0.000 |
0.000 |
y |
0.000 |
3.760 |
0.000 |
z |
0.000 |
0.000 |
5.251 |
<r2> (average value of r
2) Å
2
<r2> |
23.094 |
(<r2>)1/2 |
4.806 |