Vibrational Frequencies calculated at B3PW91/6-31+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' |
3805 |
3653 |
163.75 |
|
|
|
2 |
A' |
2392 |
2297 |
140.26 |
|
|
|
3 |
A' |
1219 |
1170 |
90.25 |
|
|
|
4 |
A' |
1116 |
1071 |
82.93 |
|
|
|
5 |
A' |
449 |
431 |
15.88 |
|
|
|
6 |
A" |
508 |
488 |
2.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4744.2 cm
-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 4554.9 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 B3PW91/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.332 |
|
|
|
2 |
C |
0.460 |
|
|
|
3 |
O |
-0.524 |
|
|
|
4 |
H |
0.396 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.560 |
-3.708 |
0.000 |
4.023 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.328 |
-3.220 |
0.000 |
y |
-3.220 |
-18.645 |
0.000 |
z |
0.000 |
0.000 |
-16.967 |
|
Traceless |
| x | y | z |
x |
2.477 |
-3.220 |
0.000 |
y |
-3.220 |
-2.497 |
0.000 |
z |
0.000 |
0.000 |
0.020 |
|
Polar |
3z2-r2 | 0.040 |
x2-y2 | 3.316 |
xy | -3.220 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.035 |
-0.030 |
0.000 |
y |
-0.030 |
4.687 |
0.000 |
z |
0.000 |
0.000 |
1.890 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |