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' |
3712 |
3361 |
0.45 |
|
|
|
| 2 |
A' |
3291 |
2980 |
41.75 |
|
|
|
| 3 |
A' |
3201 |
2899 |
38.47 |
|
|
|
| 4 |
A' |
1885 |
1707 |
36.61 |
|
|
|
| 5 |
A' |
1609 |
1457 |
12.27 |
|
|
|
| 6 |
A' |
1481 |
1341 |
51.95 |
|
|
|
| 7 |
A' |
1152 |
1043 |
39.28 |
|
|
|
| 8 |
A" |
1265 |
1145 |
54.62 |
|
|
|
| 9 |
A" |
1225 |
1109 |
9.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9410.0 cm
-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 8520.8 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 |
-0.165 |
|
|
|
| 2 |
N |
-0.388 |
|
|
|
| 3 |
H |
0.134 |
|
|
|
| 4 |
H |
0.150 |
|
|
|
| 5 |
H |
0.269 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.413 |
1.549 |
0.000 |
2.097 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-11.457 |
2.000 |
0.000 |
| y |
2.000 |
-12.308 |
0.000 |
| z |
0.000 |
0.000 |
-13.374 |
|
| Traceless |
| | x | y | z |
| x |
1.384 |
2.000 |
0.000 |
| y |
2.000 |
0.107 |
0.000 |
| z |
0.000 |
0.000 |
-1.492 |
|
| Polar |
| 3z2-r2 | -2.983 |
| x2-y2 | 0.851 |
| xy | 2.000 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
2.525 |
0.268 |
0.000 |
| y |
0.268 |
3.653 |
0.000 |
| z |
0.000 |
0.000 |
1.499 |
<r2> (average value of r
2) Å
2
| <r2> |
19.110 |
| (<r2>)1/2 |
4.372 |