Vibrational Frequencies calculated at HF/cc-pCVDZ
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 |
3530 |
3235 |
0.00 |
|
|
|
2 |
Ag |
1908 |
1749 |
0.00 |
|
|
|
3 |
Ag |
1735 |
1590 |
0.00 |
|
|
|
4 |
Au |
1462 |
1340 |
110.18 |
|
|
|
5 |
Bu |
3564 |
3266 |
10.29 |
|
|
|
6 |
Bu |
1456 |
1334 |
112.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6827.7 cm
-1
Scaled (by 0.9163) Zero Point Vibrational Energy (zpe) 6256.2 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 HF/cc-pCVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.125 |
|
|
|
2 |
N |
-0.125 |
|
|
|
3 |
H |
0.125 |
|
|
|
4 |
H |
0.125 |
|
|
|
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 |
-10.134 |
3.465 |
0.000 |
y |
3.465 |
-12.683 |
0.000 |
z |
0.000 |
0.000 |
-11.828 |
|
Traceless |
| x | y | z |
x |
2.121 |
3.465 |
0.000 |
y |
3.465 |
-1.703 |
0.000 |
z |
0.000 |
0.000 |
-0.419 |
|
Polar |
3z2-r2 | -0.838 |
x2-y2 | 2.549 |
xy | 3.465 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.904 |
0.616 |
0.000 |
y |
0.616 |
2.787 |
0.000 |
z |
0.000 |
0.000 |
0.989 |
<r2> (average value of r
2) Å
2
<r2> |
15.933 |
(<r2>)1/2 |
3.992 |