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 |
3109 |
3048 |
0.00 |
192.93 |
0.12 |
0.22 |
2 |
Ag |
1678 |
1645 |
0.00 |
5.72 |
0.06 |
0.12 |
3 |
Ag |
1369 |
1343 |
0.00 |
33.99 |
0.42 |
0.60 |
4 |
Au |
1047 |
1027 |
0.00 |
0.00 |
0.00 |
0.00 |
5 |
B1u |
3093 |
3033 |
26.08 |
0.00 |
0.00 |
0.00 |
6 |
B1u |
1464 |
1435 |
4.35 |
0.00 |
0.00 |
0.00 |
7 |
B2g |
911 |
893 |
0.00 |
0.47 |
0.75 |
0.86 |
8 |
B2u |
3191 |
3129 |
43.31 |
0.00 |
0.00 |
0.00 |
9 |
B2u |
819 |
803 |
0.86 |
0.00 |
0.00 |
0.00 |
10 |
B3g |
3164 |
3102 |
0.00 |
127.73 |
0.75 |
0.86 |
11 |
B3g |
1223 |
1199 |
0.00 |
1.55 |
0.75 |
0.86 |
12 |
B3u |
943 |
925 |
84.06 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 11006.2 cm
-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 10790.4 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 |
-0.294 |
|
|
|
2 |
C |
-0.294 |
|
|
|
3 |
H |
0.147 |
|
|
|
4 |
H |
0.147 |
|
|
|
5 |
H |
0.147 |
|
|
|
6 |
H |
0.147 |
|
|
|
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 |
-14.996 |
0.000 |
0.000 |
y |
0.000 |
-12.046 |
0.000 |
z |
0.000 |
0.000 |
-11.937 |
|
Traceless |
| x | y | z |
x |
-3.005 |
0.000 |
0.000 |
y |
0.000 |
1.421 |
0.000 |
z |
0.000 |
0.000 |
1.584 |
|
Polar |
3z2-r2 | 3.169 |
x2-y2 | -2.951 |
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 |
1.284 |
0.000 |
0.000 |
y |
0.000 |
3.083 |
0.000 |
z |
0.000 |
0.000 |
4.610 |
<r2> (average value of r
2) Å
2
<r2> |
23.125 |
(<r2>)1/2 |
4.809 |