Vibrational Frequencies calculated at HF/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 |
A |
3886 |
3514 |
6.64 |
|
|
|
| 2 |
A |
3792 |
3430 |
7.11 |
|
|
|
| 3 |
A |
3387 |
3063 |
29.55 |
|
|
|
| 4 |
A |
3330 |
3012 |
13.90 |
|
|
|
| 5 |
A |
3294 |
2979 |
12.76 |
|
|
|
| 6 |
A |
1876 |
1697 |
155.14 |
|
|
|
| 7 |
A |
1830 |
1655 |
44.28 |
|
|
|
| 8 |
A |
1581 |
1430 |
1.50 |
|
|
|
| 9 |
A |
1445 |
1307 |
4.67 |
|
|
|
| 10 |
A |
1400 |
1266 |
46.29 |
|
|
|
| 11 |
A |
1161 |
1050 |
11.62 |
|
|
|
| 12 |
A |
1114 |
1007 |
25.31 |
|
|
|
| 13 |
A |
1041 |
941 |
7.35 |
|
|
|
| 14 |
A |
944 |
854 |
105.72 |
|
|
|
| 15 |
A |
825 |
746 |
135.12 |
|
|
|
| 16 |
A |
691 |
625 |
217.92 |
|
|
|
| 17 |
A |
501 |
453 |
4.39 |
|
|
|
| 18 |
A |
345 |
312 |
62.84 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16220.8 cm
-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 14670.1 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/6-311G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.563 |
|
|
|
| 2 |
C |
0.057 |
|
|
|
| 3 |
N |
-0.829 |
|
|
|
| 4 |
H |
0.208 |
|
|
|
| 5 |
H |
0.217 |
|
|
|
| 6 |
H |
0.218 |
|
|
|
| 7 |
H |
0.348 |
|
|
|
| 8 |
H |
0.344 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.994 |
0.035 |
1.213 |
1.569 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-17.770 |
0.178 |
-2.443 |
| y |
0.178 |
-16.205 |
-0.099 |
| z |
-2.443 |
-0.099 |
-22.599 |
|
| Traceless |
| | x | y | z |
| x |
1.632 |
0.178 |
-2.443 |
| y |
0.178 |
3.979 |
-0.099 |
| z |
-2.443 |
-0.099 |
-5.611 |
|
| Polar |
| 3z2-r2 | -11.222 |
| x2-y2 | -1.565 |
| xy | 0.178 |
| xz | -2.443 |
| yz | -0.099 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
6.162 |
-0.702 |
-0.050 |
| y |
-0.702 |
4.176 |
-0.001 |
| z |
-0.050 |
-0.001 |
2.408 |
<r2> (average value of r
2) Å
2
| <r2> |
49.406 |
| (<r2>)1/2 |
7.029 |