Vibrational Frequencies calculated at B3PW91/6-311+G(3df,2p)
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 |
3622 |
3468 |
26.26 |
|
|
|
2 |
A |
1297 |
1242 |
0.00 |
|
|
|
3 |
A |
906 |
867 |
12.78 |
|
|
|
4 |
A |
716 |
685 |
91.63 |
|
|
|
5 |
A |
546 |
523 |
0.51 |
|
|
|
6 |
B |
3620 |
3465 |
151.20 |
|
|
|
7 |
B |
2240 |
2145 |
690.71 |
|
|
|
8 |
B |
905 |
867 |
428.87 |
|
|
|
9 |
B |
550 |
526 |
79.75 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7201.1 cm
-1
Scaled (by 0.9573) Zero Point Vibrational Energy (zpe) 6893.6 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 B3PW91/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
1.402 |
|
|
|
2 |
N |
-0.909 |
|
|
|
3 |
N |
-0.909 |
|
|
|
4 |
H |
0.208 |
|
|
|
5 |
H |
0.208 |
|
|
|
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 |
1.966 |
1.966 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.962 |
4.131 |
0.000 |
y |
4.131 |
-16.248 |
0.000 |
z |
0.000 |
0.000 |
-17.467 |
|
Traceless |
| x | y | z |
x |
-0.104 |
4.131 |
0.000 |
y |
4.131 |
0.967 |
0.000 |
z |
0.000 |
0.000 |
-0.862 |
|
Polar |
3z2-r2 | -1.725 |
x2-y2 | -0.714 |
xy | 4.131 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.990 |
0.231 |
0.000 |
y |
0.231 |
6.730 |
0.000 |
z |
0.000 |
0.000 |
2.963 |
<r2> (average value of r
2) Å
2
<r2> |
38.767 |
(<r2>)1/2 |
6.226 |