Vibrational Frequencies calculated at B1B95/6-31G*
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 |
3595 |
3413 |
0.98 |
|
|
|
2 |
A |
3484 |
3307 |
3.83 |
|
|
|
3 |
A |
1738 |
1650 |
12.01 |
|
|
|
4 |
A |
1369 |
1299 |
3.80 |
|
|
|
5 |
A |
1168 |
1109 |
8.89 |
|
|
|
6 |
A |
856 |
812 |
78.32 |
|
|
|
7 |
A |
454 |
431 |
46.14 |
|
|
|
8 |
B |
3601 |
3419 |
0.03 |
|
|
|
9 |
B |
3473 |
3297 |
27.10 |
|
|
|
10 |
B |
1723 |
1636 |
12.64 |
|
|
|
11 |
B |
1333 |
1265 |
4.66 |
|
|
|
12 |
B |
1035 |
982 |
162.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11914.1 cm
-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 11310.1 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 B1B95/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.628 |
|
|
|
2 |
N |
-0.628 |
|
|
|
3 |
H |
0.301 |
|
|
|
4 |
H |
0.301 |
|
|
|
5 |
H |
0.327 |
|
|
|
6 |
H |
0.327 |
|
|
|
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 |
2.199 |
2.199 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.008 |
2.762 |
0.000 |
y |
2.762 |
-12.700 |
0.000 |
z |
0.000 |
0.000 |
-12.702 |
|
Traceless |
| x | y | z |
x |
0.693 |
2.762 |
0.000 |
y |
2.762 |
-0.345 |
0.000 |
z |
0.000 |
0.000 |
-0.348 |
|
Polar |
3z2-r2 | -0.695 |
x2-y2 | 0.692 |
xy | 2.762 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.993 |
0.298 |
0.000 |
y |
0.298 |
2.673 |
0.000 |
z |
0.000 |
0.000 |
1.964 |
<r2> (average value of r
2) Å
2
<r2> |
22.829 |
(<r2>)1/2 |
4.778 |