Vibrational Frequencies calculated at LSDA/6-31G(2df,p)
| 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 |
3168 |
3117 |
18.73 |
|
|
|
| 2 |
A1 |
1554 |
1529 |
17.50 |
|
|
|
| 3 |
A1 |
1458 |
1435 |
0.43 |
|
|
|
| 4 |
B1 |
746 |
734 |
135.77 |
|
|
|
| 5 |
B2 |
3153 |
3102 |
6.63 |
|
|
|
| 6 |
B2 |
958 |
943 |
1.52 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5518.3 cm
-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 5430.0 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(2df,p)
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.259 |
|
|
|
| 2 |
N |
-0.305 |
|
|
|
| 3 |
H |
0.282 |
|
|
|
| 4 |
H |
0.282 |
|
|
|
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 |
3.728 |
3.728 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-12.685 |
0.000 |
0.000 |
| y |
0.000 |
-10.909 |
0.000 |
| z |
0.000 |
0.000 |
-13.482 |
|
| Traceless |
| | x | y | z |
| x |
-0.489 |
0.000 |
0.000 |
| y |
0.000 |
2.174 |
0.000 |
| z |
0.000 |
0.000 |
-1.685 |
|
| Polar |
| 3z2-r2 | -3.370 |
| x2-y2 | -1.776 |
| 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 |
1.727 |
0.000 |
0.000 |
| y |
0.000 |
2.606 |
0.000 |
| z |
0.000 |
0.000 |
3.760 |
<r2> (average value of r
2) Å
2
| <r2> |
16.916 |
| (<r2>)1/2 |
4.113 |