Vibrational Frequencies calculated at HF/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 |
A' |
3859 |
3494 |
28.79 |
66.95 |
0.70 |
0.82 |
| 2 |
A' |
3739 |
3386 |
3.77 |
122.49 |
0.16 |
0.28 |
| 3 |
A' |
3083 |
2792 |
121.90 |
120.38 |
0.38 |
0.55 |
| 4 |
A' |
1834 |
1661 |
36.77 |
9.68 |
0.55 |
0.71 |
| 5 |
A' |
1516 |
1373 |
8.68 |
5.18 |
0.19 |
0.32 |
| 6 |
A' |
1502 |
1360 |
47.09 |
8.87 |
0.48 |
0.65 |
| 7 |
A' |
1152 |
1043 |
19.86 |
3.33 |
0.64 |
0.78 |
| 8 |
A" |
1215 |
1100 |
9.86 |
1.00 |
0.75 |
0.86 |
| 9 |
A" |
813 |
736 |
192.40 |
0.35 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9356.5 cm
-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 8472.3 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/6-31G(2df,p)
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.229 |
|
|
|
| 2 |
N |
-0.472 |
|
|
|
| 3 |
H |
0.107 |
|
|
|
| 4 |
H |
0.291 |
|
|
|
| 5 |
H |
0.304 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.276 |
-2.998 |
0.000 |
3.258 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-11.658 |
-2.085 |
0.000 |
| y |
-2.085 |
-13.178 |
0.000 |
| z |
0.000 |
0.000 |
-13.400 |
|
| Traceless |
| | x | y | z |
| x |
1.631 |
-2.085 |
0.000 |
| y |
-2.085 |
-0.649 |
0.000 |
| z |
0.000 |
0.000 |
-0.982 |
|
| Polar |
| 3z2-r2 | -1.965 |
| x2-y2 | 1.520 |
| xy | -2.085 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
2.639 |
-0.309 |
0.000 |
| y |
-0.309 |
3.354 |
0.000 |
| z |
0.000 |
0.000 |
1.732 |
<r2> (average value of r
2) Å
2
| <r2> |
19.440 |
| (<r2>)1/2 |
4.409 |