Vibrational Frequencies calculated at HF/6-311+G(3df,2p)
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 |
3813 |
3465 |
35.09 |
|
|
|
2 |
A |
1376 |
1251 |
0.03 |
|
|
|
3 |
A |
1016 |
923 |
16.66 |
|
|
|
4 |
A |
809 |
735 |
106.71 |
|
|
|
5 |
A |
595 |
541 |
0.03 |
|
|
|
6 |
B |
3807 |
3459 |
210.37 |
|
|
|
7 |
B |
2315 |
2103 |
1053.93 |
|
|
|
8 |
B |
1006 |
914 |
489.43 |
|
|
|
9 |
B |
598 |
543 |
112.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7667.6 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 6966.8 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/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
1.615 |
|
|
|
2 |
N |
-1.017 |
|
|
|
3 |
N |
-1.017 |
|
|
|
4 |
H |
0.209 |
|
|
|
5 |
H |
0.209 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
2.147 |
2.147 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.975 |
4.301 |
0.000 |
y |
4.301 |
-17.403 |
0.000 |
z |
0.000 |
0.000 |
-17.465 |
|
Traceless |
| x | y | z |
x |
0.459 |
4.301 |
0.000 |
y |
4.301 |
-0.183 |
0.000 |
z |
0.000 |
0.000 |
-0.277 |
|
Polar |
3z2-r2 | -0.553 |
x2-y2 | 0.428 |
xy | 4.301 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.818 |
0.231 |
0.000 |
y |
0.231 |
6.171 |
0.000 |
z |
0.000 |
0.000 |
2.787 |
<r2> (average value of r
2) Å
2
<r2> |
38.223 |
(<r2>)1/2 |
6.182 |