Vibrational Frequencies calculated at B3PW91/TZVP
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3191 |
3077 |
125.11 |
|
|
|
2 |
A1 |
1586 |
1530 |
0.48 |
|
|
|
3 |
A1 |
972 |
937 |
86.59 |
|
|
|
4 |
E |
3189 |
3075 |
12.30 |
|
|
|
4 |
E |
3189 |
3075 |
12.30 |
|
|
|
5 |
E |
1620 |
1562 |
5.39 |
|
|
|
5 |
E |
1620 |
1562 |
5.39 |
|
|
|
6 |
E |
1182 |
1140 |
36.04 |
|
|
|
6 |
E |
1182 |
1140 |
36.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8865.3 cm
-1
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 8548.8 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/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.091 |
|
|
|
2 |
O |
-0.571 |
|
|
|
3 |
H |
0.221 |
|
|
|
4 |
H |
0.221 |
|
|
|
5 |
H |
0.221 |
|
|
|
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 |
-5.461 |
5.461 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.545 |
0.000 |
0.000 |
y |
0.000 |
-11.545 |
0.000 |
z |
0.000 |
0.000 |
-12.881 |
|
Traceless |
| x | y | z |
x |
0.668 |
0.000 |
0.000 |
y |
0.000 |
0.668 |
0.000 |
z |
0.000 |
0.000 |
-1.335 |
|
Polar |
3z2-r2 | -2.671 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.848 |
0.000 |
0.000 |
y |
0.000 |
1.848 |
0.000 |
z |
0.000 |
0.000 |
3.275 |
<r2> (average value of r
2) Å
2
<r2> |
20.200 |
(<r2>)1/2 |
4.494 |