Vibrational Frequencies calculated at mPW1PW91/6-31G**
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' |
3793 |
3609 |
95.51 |
45.28 |
0.28 |
0.44 |
2 |
A' |
1858 |
1768 |
364.50 |
1.65 |
0.62 |
0.76 |
3 |
A' |
1424 |
1355 |
287.97 |
8.11 |
0.18 |
0.30 |
4 |
A' |
1355 |
1289 |
85.25 |
3.73 |
0.73 |
0.85 |
5 |
A' |
965 |
919 |
168.73 |
9.80 |
0.11 |
0.19 |
6 |
A' |
686 |
652 |
0.96 |
5.37 |
0.52 |
0.69 |
7 |
A' |
601 |
572 |
11.41 |
2.45 |
0.67 |
0.80 |
8 |
A" |
798 |
760 |
15.76 |
0.07 |
0.75 |
0.86 |
9 |
A" |
516 |
491 |
133.95 |
2.85 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5998.0 cm
-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 5707.1 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 mPW1PW91/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.741 |
|
|
|
2 |
O |
-0.376 |
|
|
|
3 |
O |
-0.385 |
|
|
|
4 |
O |
-0.341 |
|
|
|
5 |
H |
0.362 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.118 |
-2.180 |
0.000 |
2.450 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.824 |
-2.439 |
0.000 |
y |
-2.439 |
-19.926 |
0.000 |
z |
0.000 |
0.000 |
-20.547 |
|
Traceless |
| x | y | z |
x |
-3.588 |
-2.439 |
0.000 |
y |
-2.439 |
2.260 |
0.000 |
z |
0.000 |
0.000 |
1.328 |
|
Polar |
3z2-r2 | 2.657 |
x2-y2 | -3.898 |
xy | -2.439 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.712 |
-0.339 |
0.000 |
y |
-0.339 |
3.317 |
0.000 |
z |
0.000 |
0.000 |
1.320 |
<r2> (average value of r
2) Å
2
<r2> |
54.669 |
(<r2>)1/2 |
7.394 |