Vibrational Frequencies calculated at B3LYP/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 |
A1 |
3156 |
3031 |
5.80 |
|
|
|
2 |
A1 |
1743 |
1674 |
23.26 |
|
|
|
3 |
A1 |
1521 |
1461 |
2.32 |
|
|
|
4 |
A1 |
1066 |
1023 |
1.81 |
|
|
|
5 |
A2 |
995 |
956 |
0.00 |
|
|
|
6 |
B1 |
3268 |
3138 |
17.63 |
|
|
|
7 |
B1 |
1160 |
1114 |
4.54 |
|
|
|
8 |
B2 |
1013 |
973 |
34.40 |
|
|
|
9 |
B2 |
848 |
815 |
15.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7385.5 cm
-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 7092.3 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 B3LYP/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.162 |
|
|
|
2 |
N |
-0.094 |
|
|
|
3 |
N |
-0.094 |
|
|
|
4 |
H |
0.175 |
|
|
|
5 |
H |
0.175 |
|
|
|
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 |
1.679 |
1.679 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.765 |
0.000 |
0.000 |
y |
0.000 |
-19.609 |
0.000 |
z |
0.000 |
0.000 |
-16.976 |
|
Traceless |
| x | y | z |
x |
2.528 |
0.000 |
0.000 |
y |
0.000 |
-3.239 |
0.000 |
z |
0.000 |
0.000 |
0.711 |
|
Polar |
3z2-r2 | 1.422 |
x2-y2 | 3.844 |
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 |
2.333 |
0.000 |
0.000 |
y |
0.000 |
2.525 |
0.000 |
z |
0.000 |
0.000 |
3.846 |
<r2> (average value of r
2) Å
2
<r2> |
29.576 |
(<r2>)1/2 |
5.438 |