Vibrational Frequencies calculated at HF/6-31G
| 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' |
4007 |
3618 |
54.95 |
|
|
|
| 2 |
A' |
3861 |
3486 |
50.10 |
|
|
|
| 3 |
A' |
3761 |
3396 |
3.67 |
|
|
|
| 4 |
A' |
3272 |
2955 |
53.35 |
|
|
|
| 5 |
A' |
1895 |
1711 |
372.67 |
|
|
|
| 6 |
A' |
1813 |
1637 |
39.09 |
|
|
|
| 7 |
A' |
1554 |
1403 |
71.45 |
|
|
|
| 8 |
A' |
1456 |
1315 |
56.89 |
|
|
|
| 9 |
A' |
1195 |
1079 |
108.82 |
|
|
|
| 10 |
A' |
1182 |
1067 |
75.76 |
|
|
|
| 11 |
A' |
591 |
533 |
23.99 |
|
|
|
| 12 |
A" |
1212 |
1095 |
9.46 |
|
|
|
| 13 |
A" |
896 |
809 |
50.53 |
|
|
|
| 14 |
A" |
654 |
590 |
420.58 |
|
|
|
| 15 |
A" |
421 |
380 |
168.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13885.0 cm
-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 12536.7 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
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.351 |
|
|
|
| 2 |
N |
-0.902 |
|
|
|
| 3 |
N |
-0.657 |
|
|
|
| 4 |
H |
0.170 |
|
|
|
| 5 |
H |
0.365 |
|
|
|
| 6 |
H |
0.384 |
|
|
|
| 7 |
H |
0.290 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-2.530 |
1.745 |
0.000 |
3.073 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-16.456 |
3.367 |
0.000 |
| y |
3.367 |
-15.440 |
0.000 |
| z |
0.000 |
0.000 |
-20.797 |
|
| Traceless |
| | x | y | z |
| x |
1.662 |
3.367 |
0.000 |
| y |
3.367 |
3.187 |
0.000 |
| z |
0.000 |
0.000 |
-4.848 |
|
| Polar |
| 3z2-r2 | -9.697 |
| x2-y2 | -1.016 |
| xy | 3.367 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
5.164 |
0.161 |
0.000 |
| y |
0.161 |
3.102 |
0.000 |
| z |
0.000 |
0.000 |
1.251 |
<r2> (average value of r
2) Å
2
| <r2> |
0.000 |
| (<r2>)1/2 |
0.000 |