Vibrational Frequencies calculated at wB97X-D/6-31+G**
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 |
3487 |
3320 |
0.00 |
570.27 |
0.33 |
0.50 |
2 |
Ag |
2201 |
2096 |
0.00 |
48.01 |
0.37 |
0.54 |
3 |
Ag |
1182 |
1126 |
0.00 |
28.19 |
0.74 |
0.85 |
4 |
Ag |
950 |
904 |
0.00 |
51.15 |
0.20 |
0.33 |
5 |
Ag |
334 |
318 |
0.00 |
9.23 |
0.26 |
0.41 |
6 |
Au |
968 |
922 |
146.12 |
0.00 |
0.00 |
0.00 |
7 |
Au |
255 |
243 |
0.01 |
0.00 |
0.00 |
0.00 |
8 |
Bg |
703 |
669 |
0.00 |
6.98 |
0.75 |
0.86 |
9 |
Bu |
3487 |
3321 |
21.10 |
0.00 |
0.00 |
0.00 |
10 |
Bu |
1789 |
1704 |
235.23 |
0.00 |
0.00 |
0.00 |
11 |
Bu |
1142 |
1088 |
385.24 |
0.00 |
0.00 |
0.00 |
12 |
Bu |
282 |
268 |
8.10 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 8389.1 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 7989.0 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 wB97X-D/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.152 |
|
|
|
2 |
C |
0.152 |
|
|
|
3 |
N |
-0.449 |
|
|
|
4 |
N |
-0.449 |
|
|
|
5 |
H |
0.297 |
|
|
|
6 |
H |
0.297 |
|
|
|
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 |
-20.145 |
-7.930 |
0.000 |
y |
-7.930 |
-24.178 |
0.000 |
z |
0.000 |
0.000 |
-23.133 |
|
Traceless |
| x | y | z |
x |
3.510 |
-7.930 |
0.000 |
y |
-7.930 |
-2.539 |
0.000 |
z |
0.000 |
0.000 |
-0.971 |
|
Polar |
3z2-r2 | -1.942 |
x2-y2 | 4.032 |
xy | -7.930 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.252 |
-2.035 |
0.000 |
y |
-2.035 |
11.182 |
0.000 |
z |
0.000 |
0.000 |
2.964 |
<r2> (average value of r
2) Å
2
<r2> |
80.603 |
(<r2>)1/2 |
8.978 |