Vibrational Frequencies calculated at B3PW91/6-311G*
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' |
3813 |
3671 |
20.81 |
|
|
|
2 |
A' |
3458 |
3329 |
3.63 |
|
|
|
3 |
A' |
1740 |
1675 |
26.68 |
|
|
|
4 |
A' |
1456 |
1402 |
29.14 |
|
|
|
5 |
A' |
1188 |
1144 |
147.06 |
|
|
|
6 |
A' |
968 |
932 |
13.33 |
|
|
|
7 |
A" |
3538 |
3406 |
0.84 |
|
|
|
8 |
A" |
1369 |
1318 |
0.07 |
|
|
|
9 |
A" |
443 |
426 |
218.48 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8986.6 cm
-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 8651.4 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 B3PW91/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.581 |
|
|
|
2 |
O |
-0.514 |
|
|
|
3 |
H |
0.410 |
|
|
|
4 |
H |
0.342 |
|
|
|
5 |
H |
0.342 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.086 |
0.611 |
0.000 |
0.617 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.977 |
4.098 |
0.000 |
y |
4.098 |
-12.501 |
0.000 |
z |
0.000 |
0.000 |
-11.378 |
|
Traceless |
| x | y | z |
x |
0.962 |
4.098 |
0.000 |
y |
4.098 |
-1.324 |
0.000 |
z |
0.000 |
0.000 |
0.361 |
|
Polar |
3z2-r2 | 0.723 |
x2-y2 | 1.524 |
xy | 4.098 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.717 |
0.419 |
0.000 |
y |
0.419 |
2.237 |
0.000 |
z |
0.000 |
0.000 |
1.635 |
<r2> (average value of r
2) Å
2
<r2> |
20.473 |
(<r2>)1/2 |
4.525 |