Vibrational Frequencies calculated at B2PLYP/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 |
3204 |
3204 |
0.00 |
985.96 |
0.32 |
0.48 |
2 |
Ag |
2286 |
2286 |
0.00 |
0.84 |
0.69 |
0.82 |
3 |
Ag |
1174 |
1174 |
0.00 |
46.32 |
0.72 |
0.84 |
4 |
Ag |
925 |
925 |
0.00 |
27.27 |
0.29 |
0.45 |
5 |
Ag |
390 |
390 |
0.00 |
4.74 |
0.65 |
0.79 |
6 |
Au |
990 |
990 |
146.83 |
0.00 |
0.00 |
0.00 |
7 |
Au |
298 |
298 |
0.09 |
0.00 |
0.00 |
0.00 |
8 |
Bg |
843 |
843 |
0.00 |
2.54 |
0.75 |
0.86 |
9 |
Bu |
3204 |
3204 |
25.31 |
0.00 |
0.32 |
0.48 |
10 |
Bu |
1730 |
1730 |
77.14 |
0.00 |
0.00 |
0.00 |
11 |
Bu |
1162 |
1162 |
490.99 |
0.00 |
0.00 |
0.00 |
12 |
Bu |
305 |
305 |
41.56 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 8255.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8255.2 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 B2PLYP/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.400 |
|
|
|
2 |
C |
0.400 |
|
|
|
3 |
N |
-0.682 |
|
|
|
4 |
N |
-0.682 |
|
|
|
5 |
H |
0.281 |
|
|
|
6 |
H |
0.281 |
|
|
|
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 |
-21.774 |
-8.484 |
0.000 |
y |
-8.484 |
-22.941 |
0.000 |
z |
0.000 |
0.000 |
-22.477 |
|
Traceless |
| x | y | z |
x |
0.935 |
-8.484 |
0.000 |
y |
-8.484 |
-0.816 |
0.000 |
z |
0.000 |
0.000 |
-0.119 |
|
Polar |
3z2-r2 | -0.239 |
x2-y2 | 1.167 |
xy | -8.484 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.281 |
-1.132 |
0.000 |
y |
-1.132 |
10.176 |
0.000 |
z |
0.000 |
0.000 |
1.507 |
<r2> (average value of r
2) Å
2
<r2> |
81.854 |
(<r2>)1/2 |
9.047 |