Vibrational Frequencies calculated at PBE1PBE/aug-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 |
3037 |
0.00 |
215.95 |
0.10 |
0.18 |
2 |
Ag |
1701 |
1635 |
0.00 |
35.54 |
0.01 |
0.02 |
3 |
Ag |
1379 |
1326 |
0.00 |
39.18 |
0.22 |
0.36 |
4 |
Au |
1064 |
1023 |
0.00 |
0.00 |
0.00 |
0.00 |
5 |
B1u |
3142 |
3021 |
14.11 |
0.00 |
0.00 |
0.00 |
6 |
B1u |
1466 |
1410 |
11.44 |
0.00 |
0.00 |
0.00 |
7 |
B2g |
986 |
948 |
0.00 |
3.00 |
0.75 |
0.86 |
8 |
B2u |
3246 |
3121 |
16.51 |
0.00 |
0.00 |
0.00 |
9 |
B2u |
825 |
793 |
0.11 |
0.00 |
0.00 |
0.00 |
10 |
B3g |
3218 |
3094 |
0.00 |
119.92 |
0.75 |
0.86 |
11 |
B3g |
1238 |
1190 |
0.00 |
0.08 |
0.75 |
0.86 |
12 |
B3u |
980 |
942 |
100.03 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 11200.8 cm
-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 10769.6 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 PBE1PBE/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.710 |
|
|
|
2 |
C |
-0.710 |
|
|
|
3 |
H |
0.355 |
|
|
|
4 |
H |
0.355 |
|
|
|
5 |
H |
0.355 |
|
|
|
6 |
H |
0.355 |
|
|
|
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 |
-15.677 |
0.000 |
0.000 |
y |
0.000 |
-12.315 |
0.000 |
z |
0.000 |
0.000 |
-12.260 |
|
Traceless |
| x | y | z |
x |
-3.389 |
0.000 |
0.000 |
y |
0.000 |
1.654 |
0.000 |
z |
0.000 |
0.000 |
1.735 |
|
Polar |
3z2-r2 | 3.471 |
x2-y2 | -3.362 |
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 |
3.313 |
0.000 |
0.000 |
y |
0.000 |
3.735 |
0.000 |
z |
0.000 |
0.000 |
5.252 |
<r2> (average value of r
2) Å
2
<r2> |
23.096 |
(<r2>)1/2 |
4.806 |