Vibrational Frequencies calculated at LSDA/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 |
Ag |
3060 |
2998 |
0.00 |
|
|
|
2 |
Ag |
1604 |
1572 |
0.00 |
|
|
|
3 |
Ag |
1486 |
1456 |
0.00 |
|
|
|
4 |
Au |
1297 |
1271 |
134.47 |
|
|
|
5 |
Bu |
3084 |
3021 |
87.55 |
|
|
|
6 |
Bu |
1292 |
1266 |
92.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5911.4 cm
-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 5791.4 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/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.315 |
|
|
|
2 |
N |
-0.315 |
|
|
|
3 |
H |
0.315 |
|
|
|
4 |
H |
0.315 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.381 |
4.025 |
0.000 |
y |
4.025 |
-13.292 |
0.000 |
z |
0.000 |
0.000 |
-12.010 |
|
Traceless |
| x | y | z |
x |
2.270 |
4.025 |
0.000 |
y |
4.025 |
-2.097 |
0.000 |
z |
0.000 |
0.000 |
-0.173 |
|
Polar |
3z2-r2 | -0.347 |
x2-y2 | 2.911 |
xy | 4.025 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.251 |
0.841 |
0.000 |
y |
0.841 |
2.749 |
0.000 |
z |
0.000 |
0.000 |
0.840 |
<r2> (average value of r
2) Å
2
<r2> |
16.856 |
(<r2>)1/2 |
4.106 |