Vibrational Frequencies calculated at B3LYPultrafine/6-31+G**
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' |
3769 |
3628 |
156.52 |
|
|
|
2 |
A' |
2377 |
2288 |
138.07 |
|
|
|
3 |
A' |
1219 |
1173 |
92.52 |
|
|
|
4 |
A' |
1100 |
1059 |
79.94 |
|
|
|
5 |
A' |
442 |
426 |
15.21 |
|
|
|
6 |
A" |
501 |
482 |
1.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4703.2 cm
-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 4527.8 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 B3LYPultrafine/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.358 |
|
|
|
2 |
C |
0.497 |
|
|
|
3 |
O |
-0.531 |
|
|
|
4 |
H |
0.392 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.612 |
-3.678 |
0.000 |
4.016 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.388 |
-3.186 |
0.003 |
y |
-3.186 |
-18.951 |
-0.003 |
z |
0.003 |
-0.003 |
-17.100 |
|
Traceless |
| x | y | z |
x |
2.638 |
-3.186 |
0.003 |
y |
-3.186 |
-2.707 |
-0.003 |
z |
0.003 |
-0.003 |
0.069 |
|
Polar |
3z2-r2 | 0.139 |
x2-y2 | 3.563 |
xy | -3.186 |
xz | 0.003 |
yz | -0.003 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.083 |
-0.075 |
0.000 |
y |
-0.075 |
4.743 |
0.004 |
z |
0.000 |
0.004 |
1.938 |
<r2> (average value of r
2) Å
2
<r2> |
36.614 |
(<r2>)1/2 |
6.051 |