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 |
A1 |
3069 |
3023 |
57.69 |
|
|
|
2 |
A1 |
1666 |
1641 |
8.28 |
|
|
|
3 |
A1 |
1289 |
1270 |
4.85 |
|
|
|
4 |
A2 |
1227 |
1208 |
0.00 |
|
|
|
5 |
B2 |
2956 |
2911 |
114.69 |
|
|
|
6 |
B2 |
1465 |
1443 |
39.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5835.8 cm
-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 5748.2 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 |
-0.255 |
|
|
|
2 |
N |
-0.255 |
|
|
|
3 |
H |
0.255 |
|
|
|
4 |
H |
0.255 |
|
|
|
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 |
3.245 |
3.245 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.363 |
0.000 |
0.000 |
y |
0.000 |
-12.927 |
0.000 |
z |
0.000 |
0.000 |
-12.082 |
|
Traceless |
| x | y | z |
x |
0.142 |
0.000 |
0.000 |
y |
0.000 |
-0.704 |
0.000 |
z |
0.000 |
0.000 |
0.563 |
|
Polar |
3z2-r2 | 1.125 |
x2-y2 | 0.564 |
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 |
1.547 |
0.000 |
0.000 |
y |
0.000 |
3.585 |
0.000 |
z |
0.000 |
0.000 |
2.546 |
<r2> (average value of r
2) Å
2
<r2> |
16.947 |
(<r2>)1/2 |
4.117 |