Vibrational Frequencies calculated at B3LYP/cc-pVDZ
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 |
3288 |
3189 |
16.50 |
117.20 |
0.18 |
0.31 |
2 |
A1 |
1549 |
1503 |
15.00 |
11.27 |
0.53 |
0.69 |
3 |
B2 |
3376 |
3274 |
14.74 |
65.11 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4106.3 cm
-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 3983.1 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 B3LYP/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.181 |
|
|
|
2 |
H |
0.091 |
|
|
|
3 |
H |
0.091 |
|
|
|
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 |
-1.810 |
1.810 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-6.769 |
0.000 |
0.000 |
y |
0.000 |
-5.576 |
0.000 |
z |
0.000 |
0.000 |
-7.166 |
|
Traceless |
| x | y | z |
x |
-0.398 |
0.000 |
0.000 |
y |
0.000 |
1.391 |
0.000 |
z |
0.000 |
0.000 |
-0.993 |
|
Polar |
3z2-r2 | -1.986 |
x2-y2 | -1.192 |
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 |
0.744 |
0.000 |
0.000 |
y |
0.000 |
1.485 |
0.000 |
z |
0.000 |
0.000 |
1.177 |
<r2> (average value of r
2) Å
2
<r2> |
6.031 |
(<r2>)1/2 |
2.456 |