Vibrational Frequencies calculated at B3PW91/3-21G*
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 |
3672 |
3523 |
54.59 |
|
|
|
2 |
A |
3441 |
3301 |
13.66 |
|
|
|
3 |
A |
1587 |
1523 |
58.58 |
|
|
|
4 |
A |
1372 |
1316 |
46.97 |
|
|
|
5 |
A |
1142 |
1096 |
89.49 |
|
|
|
6 |
A |
980 |
941 |
85.12 |
|
|
|
7 |
A |
713 |
684 |
27.68 |
|
|
|
8 |
A |
565 |
542 |
0.93 |
|
|
|
9 |
A |
417 |
400 |
326.74 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6944.8 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 6662.8 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 B3PW91/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.333 |
|
|
|
2 |
N |
0.163 |
|
|
|
3 |
N |
-0.522 |
|
|
|
4 |
H |
0.336 |
|
|
|
5 |
H |
0.356 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
3.600 |
0.848 |
0.007 |
3.699 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.830 |
0.359 |
0.011 |
y |
0.359 |
-16.209 |
0.002 |
z |
0.011 |
0.002 |
-17.132 |
|
Traceless |
| x | y | z |
x |
1.840 |
0.359 |
0.011 |
y |
0.359 |
-0.228 |
0.002 |
z |
0.011 |
0.002 |
-1.612 |
|
Polar |
3z2-r2 | -3.224 |
x2-y2 | 1.379 |
xy | 0.359 |
xz | 0.011 |
yz | 0.002 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.996 |
-0.079 |
0.000 |
y |
-0.079 |
2.042 |
0.000 |
z |
0.000 |
0.000 |
0.757 |
<r2> (average value of r
2) Å
2
<r2> |
37.217 |
(<r2>)1/2 |
6.101 |