Vibrational Frequencies calculated at LSDA/6-31+G**
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' |
1921 |
1892 |
323.92 |
|
|
|
2 |
A' |
1786 |
1759 |
322.69 |
|
|
|
3 |
A' |
1395 |
1374 |
195.65 |
|
|
|
4 |
A' |
799 |
787 |
37.45 |
|
|
|
5 |
A' |
663 |
653 |
14.38 |
|
|
|
6 |
A' |
303 |
298 |
17.59 |
|
|
|
7 |
A' |
216 |
213 |
0.98 |
|
|
|
8 |
A" |
451 |
444 |
7.08 |
|
|
|
9 |
A" |
141 |
139 |
0.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3837.2 cm
-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 3779.7 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 LSDA/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.112 |
|
|
|
2 |
N |
-0.042 |
|
|
|
3 |
O |
0.229 |
|
|
|
4 |
O |
-0.040 |
|
|
|
5 |
O |
-0.036 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.431 |
-1.873 |
0.000 |
1.922 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.889 |
0.776 |
0.000 |
y |
0.776 |
-28.137 |
0.000 |
z |
0.000 |
0.000 |
-24.702 |
|
Traceless |
| x | y | z |
x |
-3.470 |
0.776 |
0.000 |
y |
0.776 |
-0.841 |
0.000 |
z |
0.000 |
0.000 |
4.311 |
|
Polar |
3z2-r2 | 8.622 |
x2-y2 | -1.752 |
xy | 0.776 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.249 |
-0.180 |
0.000 |
y |
-0.180 |
7.520 |
0.000 |
z |
0.000 |
0.000 |
2.496 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |