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 |
A' |
3418 |
3286 |
9.81 |
124.95 |
0.10 |
0.18 |
2 |
A' |
1585 |
1524 |
25.15 |
18.65 |
0.52 |
0.68 |
3 |
A' |
1002 |
963 |
84.76 |
12.94 |
0.49 |
0.66 |
4 |
A' |
594 |
571 |
10.20 |
32.99 |
0.21 |
0.34 |
5 |
A" |
3578 |
3439 |
4.17 |
59.53 |
0.75 |
0.86 |
6 |
A" |
1143 |
1099 |
0.10 |
13.18 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5660.1 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 5440.5 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 |
-0.624 |
|
|
|
2 |
Cl |
-0.010 |
|
|
|
3 |
H |
0.317 |
|
|
|
4 |
H |
0.317 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.304 |
1.322 |
0.000 |
2.656 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.435 |
3.406 |
0.000 |
y |
3.406 |
-16.786 |
0.000 |
z |
0.000 |
0.000 |
-16.787 |
|
Traceless |
| x | y | z |
x |
-2.649 |
3.406 |
0.000 |
y |
3.406 |
1.325 |
0.000 |
z |
0.000 |
0.000 |
1.323 |
|
Polar |
3z2-r2 | 2.647 |
x2-y2 | -2.649 |
xy | 3.406 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.830 |
0.304 |
0.000 |
y |
0.304 |
4.209 |
0.000 |
z |
0.000 |
0.000 |
1.482 |
<r2> (average value of r
2) Å
2
<r2> |
30.384 |
(<r2>)1/2 |
5.512 |