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' |
3879 |
3508 |
22.42 |
69.31 |
0.69 |
0.82 |
| 2 |
A' |
3754 |
3396 |
0.96 |
131.99 |
0.21 |
0.35 |
| 3 |
A' |
3111 |
2813 |
142.27 |
149.95 |
0.43 |
0.60 |
| 4 |
A' |
1885 |
1705 |
37.69 |
9.75 |
0.56 |
0.72 |
| 5 |
A' |
1531 |
1385 |
18.37 |
5.19 |
0.43 |
0.60 |
| 6 |
A' |
1507 |
1363 |
44.74 |
7.32 |
0.31 |
0.47 |
| 7 |
A' |
1168 |
1057 |
20.84 |
3.22 |
0.68 |
0.81 |
| 8 |
A" |
1225 |
1107 |
11.71 |
1.09 |
0.75 |
0.86 |
| 9 |
A" |
815 |
737 |
236.36 |
0.41 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9437.5 cm
-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 8535.3 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/6-311G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.155 |
|
|
|
| 2 |
N |
-0.708 |
|
|
|
| 3 |
H |
0.146 |
|
|
|
| 4 |
H |
0.348 |
|
|
|
| 5 |
H |
0.369 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.448 |
-3.068 |
0.000 |
3.392 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-11.849 |
-2.291 |
0.000 |
| y |
-2.291 |
-13.424 |
0.000 |
| z |
0.000 |
0.000 |
-13.686 |
|
| Traceless |
| | x | y | z |
| x |
1.707 |
-2.291 |
0.000 |
| y |
-2.291 |
-0.657 |
0.000 |
| z |
0.000 |
0.000 |
-1.050 |
|
| Polar |
| 3z2-r2 | -2.100 |
| x2-y2 | 1.576 |
| xy | -2.291 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
2.655 |
-0.241 |
0.000 |
| y |
-0.241 |
3.425 |
0.000 |
| z |
0.000 |
0.000 |
1.680 |
<r2> (average value of r
2) Å
2
| <r2> |
19.597 |
| (<r2>)1/2 |
4.427 |