Vibrational Frequencies calculated at B1B95/3-21G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3125 |
2984 |
42.71 |
113.82 |
0.24 |
0.39 |
2 |
A1 |
1605 |
1532 |
4.01 |
26.11 |
0.54 |
0.70 |
3 |
B2 |
3233 |
3087 |
42.77 |
60.37 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3981.2 cm
-1
Scaled (by 0.9549) Zero Point Vibrational Energy (zpe) 3801.7 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 B1B95/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.504 |
|
|
|
2 |
H |
0.252 |
|
|
|
3 |
H |
0.252 |
|
|
|
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 |
-2.140 |
2.140 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-6.718 |
0.000 |
0.000 |
y |
0.000 |
-5.439 |
0.000 |
z |
0.000 |
0.000 |
-7.152 |
|
Traceless |
| x | y | z |
x |
-0.422 |
0.000 |
0.000 |
y |
0.000 |
1.496 |
0.000 |
z |
0.000 |
0.000 |
-1.074 |
|
Polar |
3z2-r2 | -2.147 |
x2-y2 | -1.279 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.574 |
0.000 |
0.000 |
y |
0.000 |
1.427 |
0.000 |
z |
0.000 |
0.000 |
0.925 |
<r2> (average value of r
2) Å
2
<r2> |
6.034 |
(<r2>)1/2 |
2.457 |