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' |
3665 |
3309 |
27.52 |
150.43 |
0.34 |
0.50 |
2 |
A' |
2342 |
2115 |
466.42 |
47.93 |
0.30 |
0.46 |
3 |
A' |
1423 |
1285 |
73.61 |
17.78 |
0.65 |
0.79 |
4 |
A' |
1099 |
992 |
290.44 |
5.25 |
0.16 |
0.27 |
5 |
A' |
502 |
453 |
12.86 |
0.54 |
0.73 |
0.84 |
6 |
A" |
553 |
500 |
0.87 |
0.13 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4792.5 cm
-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 4327.1 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/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.393 |
|
|
|
2 |
N |
0.133 |
|
|
|
3 |
N |
-0.095 |
|
|
|
4 |
H |
0.355 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.094 |
0.327 |
0.000 |
2.119 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.492 |
-1.852 |
0.000 |
y |
-1.852 |
-21.226 |
0.000 |
z |
0.000 |
0.000 |
-17.490 |
|
Traceless |
| x | y | z |
x |
4.866 |
-1.852 |
0.000 |
y |
-1.852 |
-5.236 |
0.000 |
z |
0.000 |
0.000 |
0.370 |
|
Polar |
3z2-r2 | 0.739 |
x2-y2 | 6.734 |
xy | -1.852 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.911 |
-1.296 |
0.000 |
y |
-1.296 |
5.177 |
0.000 |
z |
0.000 |
0.000 |
0.959 |
<r2> (average value of r
2) Å
2
<r2> |
33.986 |
(<r2>)1/2 |
5.830 |