Vibrational Frequencies calculated at PBE1PBE/3-21G
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 |
3234 |
3106 |
0.00 |
965.07 |
0.31 |
0.48 |
2 |
Ag |
2346 |
2253 |
0.00 |
3.18 |
0.47 |
0.64 |
3 |
Ag |
1165 |
1119 |
0.00 |
37.51 |
0.74 |
0.85 |
4 |
Ag |
950 |
913 |
0.00 |
30.15 |
0.31 |
0.47 |
5 |
Ag |
460 |
442 |
0.00 |
4.53 |
0.66 |
0.80 |
6 |
Au |
992 |
953 |
159.94 |
0.00 |
0.00 |
0.00 |
7 |
Au |
307 |
295 |
0.14 |
0.00 |
0.00 |
0.00 |
8 |
Bg |
873 |
838 |
0.00 |
3.39 |
0.75 |
0.86 |
9 |
Bu |
3234 |
3106 |
14.64 |
0.00 |
0.00 |
0.00 |
10 |
Bu |
1789 |
1718 |
109.98 |
0.00 |
0.00 |
0.00 |
11 |
Bu |
1149 |
1103 |
488.93 |
0.00 |
0.00 |
0.00 |
12 |
Bu |
317 |
304 |
42.49 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 8408.2 cm
-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 8075.2 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/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.435 |
|
|
|
2 |
C |
0.435 |
|
|
|
3 |
N |
-0.734 |
|
|
|
4 |
N |
-0.734 |
|
|
|
5 |
H |
0.299 |
|
|
|
6 |
H |
0.299 |
|
|
|
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 |
-21.642 |
-8.682 |
0.000 |
y |
-8.682 |
-22.644 |
0.000 |
z |
0.000 |
0.000 |
-22.457 |
|
Traceless |
| x | y | z |
x |
0.908 |
-8.682 |
0.000 |
y |
-8.682 |
-0.594 |
0.000 |
z |
0.000 |
0.000 |
-0.314 |
|
Polar |
3z2-r2 | -0.629 |
x2-y2 | 1.002 |
xy | -8.682 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.270 |
-1.111 |
0.000 |
y |
-1.111 |
10.152 |
0.000 |
z |
0.000 |
0.000 |
1.533 |
<r2> (average value of r
2) Å
2
<r2> |
81.196 |
(<r2>)1/2 |
9.011 |