Vibrational Frequencies calculated at B3PW91/3-21G
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 |
3208 |
3084 |
0.00 |
|
|
|
2 |
Ag |
2323 |
2233 |
0.00 |
|
|
|
3 |
Ag |
1162 |
1117 |
0.00 |
|
|
|
4 |
Ag |
943 |
906 |
0.00 |
|
|
|
5 |
Ag |
457 |
439 |
0.00 |
|
|
|
6 |
Au |
987 |
948 |
157.26 |
|
|
|
7 |
Au |
306 |
294 |
0.14 |
|
|
|
8 |
Bg |
870 |
836 |
0.00 |
|
|
|
9 |
Bu |
3207 |
3083 |
21.28 |
|
|
|
10 |
Bu |
1772 |
1703 |
102.97 |
|
|
|
11 |
Bu |
1146 |
1102 |
485.77 |
|
|
|
12 |
Bu |
315 |
303 |
42.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8347.6 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 8023.7 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 B3PW91/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.428 |
|
|
|
2 |
C |
0.428 |
|
|
|
3 |
N |
-0.723 |
|
|
|
4 |
N |
-0.723 |
|
|
|
5 |
H |
0.295 |
|
|
|
6 |
H |
0.295 |
|
|
|
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 |
-21.582 |
-8.635 |
0.000 |
y |
-8.635 |
-22.585 |
0.000 |
z |
0.000 |
0.000 |
-22.394 |
|
Traceless |
| x | y | z |
x |
0.908 |
-8.635 |
0.000 |
y |
-8.635 |
-0.597 |
0.000 |
z |
0.000 |
0.000 |
-0.311 |
|
Polar |
3z2-r2 | -0.621 |
x2-y2 | 1.003 |
xy | -8.635 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.285 |
-1.122 |
0.000 |
y |
-1.122 |
10.189 |
0.000 |
z |
0.000 |
0.000 |
1.533 |
<r2> (average value of r
2) Å
2
<r2> |
81.321 |
(<r2>)1/2 |
9.018 |