Vibrational Frequencies calculated at B97D3/6-31G*
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 |
3081 |
3020 |
0.00 |
|
|
|
2 |
Ag |
2172 |
2130 |
0.00 |
|
|
|
3 |
Ag |
1463 |
1435 |
0.00 |
|
|
|
4 |
Ag |
894 |
876 |
0.00 |
|
|
|
5 |
Au |
759 |
744 |
0.00 |
|
|
|
6 |
B1u |
3082 |
3022 |
17.35 |
|
|
|
7 |
B1u |
1658 |
1626 |
8.85 |
|
|
|
8 |
B1u |
1406 |
1379 |
0.11 |
|
|
|
9 |
B2g |
833 |
817 |
0.00 |
|
|
|
10 |
B2g |
586 |
575 |
0.00 |
|
|
|
11 |
B2u |
3152 |
3090 |
17.71 |
|
|
|
12 |
B2u |
1036 |
1016 |
0.01 |
|
|
|
13 |
B2u |
223 |
219 |
4.97 |
|
|
|
14 |
B3g |
3152 |
3090 |
0.00 |
|
|
|
15 |
B3g |
1008 |
989 |
0.00 |
|
|
|
16 |
B3g |
352 |
345 |
0.00 |
|
|
|
17 |
B3u |
834 |
817 |
98.98 |
|
|
|
18 |
B3u |
234 |
229 |
2.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12962.6 cm
-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 12708.5 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 B97D3/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.229 |
|
|
|
2 |
C |
0.229 |
|
|
|
3 |
C |
-0.582 |
|
|
|
4 |
C |
-0.582 |
|
|
|
5 |
H |
0.176 |
|
|
|
6 |
H |
0.176 |
|
|
|
7 |
H |
0.176 |
|
|
|
8 |
H |
0.176 |
|
|
|
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 |
-25.761 |
0.000 |
0.000 |
y |
0.000 |
-22.435 |
0.000 |
z |
0.000 |
0.000 |
-17.951 |
|
Traceless |
| x | y | z |
x |
-5.568 |
0.000 |
0.000 |
y |
0.000 |
-0.580 |
0.000 |
z |
0.000 |
0.000 |
6.148 |
|
Polar |
3z2-r2 | 12.296 |
x2-y2 | -3.326 |
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 |
2.160 |
0.000 |
0.000 |
y |
0.000 |
3.867 |
0.000 |
z |
0.000 |
0.000 |
14.812 |
<r2> (average value of r
2) Å
2
<r2> |
94.066 |
(<r2>)1/2 |
9.699 |