Vibrational Frequencies calculated at B3LYP/LANL2DZ
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 |
3153 |
3031 |
63.35 |
300.14 |
0.14 |
0.25 |
2 |
A1 |
1779 |
1710 |
0.35 |
22.57 |
0.32 |
0.48 |
3 |
A1 |
1488 |
1430 |
4.13 |
7.88 |
0.55 |
0.71 |
4 |
B1 |
1068 |
1027 |
192.93 |
3.35 |
0.75 |
0.86 |
5 |
B2 |
3187 |
3063 |
110.54 |
274.24 |
0.75 |
0.86 |
6 |
B2 |
1318 |
1267 |
18.57 |
16.81 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5996.4 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 5763.8 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 B3LYP/LANL2DZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.402 |
|
|
|
2 |
N |
-0.152 |
|
|
|
3 |
H |
0.277 |
|
|
|
4 |
H |
0.277 |
|
|
|
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 |
-3.594 |
3.594 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.005 |
0.000 |
0.000 |
y |
0.000 |
-11.440 |
0.000 |
z |
0.000 |
0.000 |
-12.489 |
|
Traceless |
| x | y | z |
x |
-0.041 |
0.000 |
0.000 |
y |
0.000 |
0.807 |
0.000 |
z |
0.000 |
0.000 |
-0.766 |
|
Polar |
3z2-r2 | -1.532 |
x2-y2 | -0.565 |
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 |
0.870 |
0.000 |
0.000 |
y |
0.000 |
1.755 |
0.000 |
z |
0.000 |
0.000 |
3.579 |
<r2> (average value of r
2) Å
2
<r2> |
17.120 |
(<r2>)1/2 |
4.138 |