Vibrational Frequencies calculated at HF/aug-cc-pVDZ
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
Σ |
1740 |
1584 |
0.51 |
152.15 |
0.19 |
0.32 |
| 2 |
Σ |
1194 |
1087 |
0.04 |
0.04 |
0.74 |
0.85 |
| 3 |
Π |
377 |
343 |
2.54 |
0.67 |
0.75 |
0.86 |
| 3 |
Π |
377 |
343 |
2.54 |
0.67 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1843.3 cm
-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 1678.5 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/aug-cc-pVDZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.050 |
|
|
|
| 2 |
N |
0.010 |
|
|
|
| 3 |
N |
0.039 |
|
|
|
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 |
1.036 |
1.036 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-16.123 |
0.000 |
0.000 |
| y |
0.000 |
-16.123 |
0.000 |
| z |
0.000 |
0.000 |
-21.382 |
|
| Traceless |
| | x | y | z |
| x |
2.629 |
0.000 |
0.000 |
| y |
0.000 |
2.629 |
0.000 |
| z |
0.000 |
0.000 |
-5.259 |
|
| Polar |
| 3z2-r2 | -10.517 |
| 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 |
2.734 |
0.000 |
0.000 |
| y |
0.000 |
2.734 |
0.000 |
| z |
0.000 |
0.000 |
5.429 |
<r2> (average value of r
2) Å
2
| <r2> |
30.375 |
| (<r2>)1/2 |
5.511 |