Vibrational Frequencies calculated at B3LYP/aug-cc-pVQZ
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 |
3241 |
3140 |
0.00 |
|
|
|
2 |
Ag |
1621 |
1571 |
0.00 |
|
|
|
3 |
Ag |
1113 |
1078 |
0.00 |
|
|
|
4 |
Ag |
953 |
924 |
0.00 |
|
|
|
5 |
Au |
899 |
871 |
0.00 |
|
|
|
6 |
Au |
540 |
523 |
0.00 |
|
|
|
7 |
B1g |
904 |
876 |
0.00 |
|
|
|
8 |
B1u |
3231 |
3130 |
15.81 |
|
|
|
9 |
B1u |
1629 |
1578 |
8.41 |
|
|
|
10 |
B1u |
1061 |
1028 |
0.03 |
|
|
|
11 |
B2g |
607 |
588 |
0.00 |
|
|
|
12 |
B2u |
3211 |
3111 |
11.40 |
|
|
|
13 |
B2u |
1267 |
1227 |
39.22 |
|
|
|
14 |
B2u |
702 |
680 |
9.39 |
|
|
|
15 |
B3g |
3195 |
3096 |
0.00 |
|
|
|
16 |
B3g |
1195 |
1158 |
0.00 |
|
|
|
17 |
B3g |
854 |
827 |
0.00 |
|
|
|
18 |
B3u |
591 |
572 |
139.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13406.3 cm
-1
Scaled (by 0.9689) Zero Point Vibrational Energy (zpe) 12989.3 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 B3LYP/aug-cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.563 |
|
|
|
2 |
C |
-0.563 |
|
|
|
3 |
C |
-0.563 |
|
|
|
4 |
C |
-0.563 |
|
|
|
5 |
H |
0.563 |
|
|
|
6 |
H |
0.563 |
|
|
|
7 |
H |
0.563 |
|
|
|
8 |
H |
0.563 |
|
|
|
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 |
-27.000 |
0.000 |
0.000 |
y |
0.000 |
-21.126 |
0.000 |
z |
0.000 |
0.000 |
-22.736 |
|
Traceless |
| x | y | z |
x |
-5.069 |
0.000 |
0.000 |
y |
0.000 |
3.742 |
0.000 |
z |
0.000 |
0.000 |
1.328 |
|
Polar |
3z2-r2 | 2.655 |
x2-y2 | -5.874 |
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 |
5.045 |
0.000 |
0.000 |
y |
0.000 |
7.819 |
0.000 |
z |
0.000 |
0.000 |
7.310 |
<r2> (average value of r
2) Å
2
<r2> |
57.955 |
(<r2>)1/2 |
7.613 |