Vibrational Frequencies calculated at HF/SDD
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
Σg |
2687 |
2419 |
0.00 |
|
|
|
| 2 |
Σg |
935 |
842 |
0.00 |
|
|
|
| 3 |
Σu |
2434 |
2191 |
13.51 |
|
|
|
| 4 |
Πg |
665 |
599 |
0.00 |
|
|
|
| 4 |
Πg |
665 |
599 |
0.00 |
|
|
|
| 5 |
Πu |
296 |
267 |
16.61 |
|
|
|
| 5 |
Πu |
296 |
267 |
16.61 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3989.1 cm
-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 3591.8 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/SDD
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.013 |
|
|
|
| 2 |
C |
-0.013 |
|
|
|
| 3 |
N |
0.013 |
|
|
|
| 4 |
N |
0.013 |
|
|
|
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 |
-21.339 |
0.000 |
0.000 |
| y |
0.000 |
-21.339 |
0.000 |
| z |
0.000 |
0.000 |
-32.184 |
|
| Traceless |
| | x | y | z |
| x |
5.422 |
0.000 |
0.000 |
| y |
0.000 |
5.422 |
0.000 |
| z |
0.000 |
0.000 |
-10.845 |
|
| Polar |
| 3z2-r2 | -21.690 |
| x2-y2 | 0.000 |
| 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 |
1.867 |
0.000 |
0.000 |
| y |
0.000 |
1.867 |
0.000 |
| z |
0.000 |
0.000 |
7.351 |
<r2> (average value of r
2) Å
2
| <r2> |
68.945 |
| (<r2>)1/2 |
8.303 |