Vibrational Frequencies calculated at HF/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' |
3794 |
3425 |
129.11 |
46.41 |
0.35 |
0.51 |
2 |
A' |
1659 |
1497 |
166.86 |
3.06 |
0.54 |
0.71 |
3 |
A' |
1304 |
1177 |
323.70 |
5.16 |
0.39 |
0.56 |
4 |
A' |
1241 |
1120 |
240.85 |
1.97 |
0.58 |
0.73 |
5 |
A' |
958 |
864 |
49.40 |
17.73 |
0.12 |
0.21 |
6 |
A' |
678 |
612 |
12.59 |
6.78 |
0.54 |
0.70 |
7 |
A' |
568 |
512 |
12.21 |
2.79 |
0.74 |
0.85 |
8 |
A" |
750 |
677 |
44.31 |
0.42 |
0.75 |
0.86 |
9 |
A" |
495 |
447 |
202.10 |
3.89 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5723.1 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 5165.7 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 HF/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.707 |
|
|
|
2 |
O |
-0.433 |
|
|
|
3 |
O |
-0.387 |
|
|
|
4 |
O |
-0.332 |
|
|
|
5 |
H |
0.445 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.144 |
-2.466 |
0.000 |
2.719 |
CHELPG |
1.127 |
-2.447 |
0.000 |
2.694 |
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.428 |
-2.716 |
0.000 |
y |
-2.716 |
-20.175 |
0.000 |
z |
0.000 |
0.000 |
-20.663 |
|
Traceless |
| x | y | z |
x |
-5.009 |
-2.716 |
0.000 |
y |
-2.716 |
2.871 |
0.000 |
z |
0.000 |
0.000 |
2.138 |
|
Polar |
3z2-r2 | 4.276 |
x2-y2 | -5.253 |
xy | -2.716 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.572 |
-0.530 |
0.000 |
y |
-0.530 |
2.828 |
0.000 |
z |
0.000 |
0.000 |
0.600 |
<r2> (average value of r
2) Å
2
<r2> |
56.596 |
(<r2>)1/2 |
7.523 |