Vibrational Frequencies calculated at ROHF/6-311G**
| 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 |
3664 |
3344 |
12.16 |
|
|
|
| 2 |
A1 |
1782 |
1626 |
81.89 |
|
|
|
| 3 |
A1 |
1509 |
1377 |
42.31 |
|
|
|
| 4 |
B1 |
745 |
680 |
217.96 |
|
|
|
| 5 |
B2 |
3762 |
3433 |
28.57 |
|
|
|
| 6 |
B2 |
1132 |
1033 |
0.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6296.7 cm
-1
Scaled (by 0.9126) Zero Point Vibrational Energy (zpe) 5746.4 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 ROHF/6-311G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.079 |
|
|
|
| 2 |
N |
-0.379 |
|
|
|
| 3 |
H |
0.229 |
|
|
|
| 4 |
H |
0.229 |
|
|
|
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 |
3.611 |
3.611 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-12.918 |
0.000 |
0.000 |
| y |
0.000 |
-10.922 |
0.000 |
| z |
0.000 |
0.000 |
-14.015 |
|
| Traceless |
| | x | y | z |
| x |
-0.450 |
0.000 |
0.000 |
| y |
0.000 |
2.545 |
0.000 |
| z |
0.000 |
0.000 |
-2.096 |
|
| Polar |
| 3z2-r2 | -4.191 |
| x2-y2 | -1.997 |
| 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 |
0.000 |
0.000 |
0.000 |
| y |
0.000 |
0.000 |
0.000 |
| z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
| <r2> |
16.934 |
| (<r2>)1/2 |
4.115 |