Vibrational Frequencies calculated at B3PW91/6-31G**
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 |
3219 |
3085 |
15.41 |
|
|
|
2 |
A1 |
2253 |
2159 |
341.44 |
|
|
|
3 |
A1 |
1451 |
1390 |
30.02 |
|
|
|
4 |
A1 |
1238 |
1187 |
0.46 |
|
|
|
5 |
B1 |
587 |
563 |
1.41 |
|
|
|
6 |
B1 |
451 |
432 |
149.08 |
|
|
|
7 |
B2 |
3344 |
3205 |
2.05 |
|
|
|
8 |
B2 |
1114 |
1067 |
1.26 |
|
|
|
9 |
B2 |
430 |
412 |
0.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7042.9 cm
-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 6749.9 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 B3PW91/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.283 |
|
|
|
2 |
N |
0.164 |
|
|
|
3 |
N |
-0.225 |
|
|
|
4 |
H |
0.172 |
|
|
|
5 |
H |
0.172 |
|
|
|
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 |
-1.737 |
1.737 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.656 |
0.000 |
0.000 |
y |
0.000 |
-15.172 |
0.000 |
z |
0.000 |
0.000 |
-18.308 |
|
Traceless |
| x | y | z |
x |
-1.915 |
0.000 |
0.000 |
y |
0.000 |
3.310 |
0.000 |
z |
0.000 |
0.000 |
-1.395 |
|
Polar |
3z2-r2 | -2.789 |
x2-y2 | -3.484 |
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 |
1.565 |
0.000 |
0.000 |
y |
0.000 |
2.266 |
0.000 |
z |
0.000 |
0.000 |
6.440 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |