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 |
A' |
3556 |
3402 |
8.09 |
|
|
|
2 |
A' |
3372 |
3226 |
29.81 |
|
|
|
3 |
A' |
2912 |
2785 |
139.56 |
|
|
|
4 |
A' |
1725 |
1650 |
6.71 |
|
|
|
5 |
A' |
1457 |
1394 |
14.08 |
|
|
|
6 |
A' |
1405 |
1345 |
18.87 |
|
|
|
7 |
A' |
1081 |
1034 |
26.76 |
|
|
|
8 |
A" |
1164 |
1114 |
10.63 |
|
|
|
9 |
A" |
798 |
763 |
196.95 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8734.6 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 8356.4 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 |
-0.155 |
|
|
|
2 |
N |
-0.646 |
|
|
|
3 |
H |
0.106 |
|
|
|
4 |
H |
0.331 |
|
|
|
5 |
H |
0.364 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.178 |
-3.216 |
0.000 |
3.425 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.613 |
-2.061 |
0.000 |
y |
-2.061 |
-13.088 |
0.000 |
z |
0.000 |
0.000 |
-13.365 |
|
Traceless |
| x | y | z |
x |
1.613 |
-2.061 |
0.000 |
y |
-2.061 |
-0.599 |
0.000 |
z |
0.000 |
0.000 |
-1.014 |
|
Polar |
3z2-r2 | -2.028 |
x2-y2 | 1.475 |
xy | -2.061 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.749 |
-0.230 |
0.000 |
y |
-0.230 |
3.726 |
0.000 |
z |
0.000 |
0.000 |
1.423 |
<r2> (average value of r
2) Å
2
<r2> |
19.665 |
(<r2>)1/2 |
4.435 |