Vibrational Frequencies calculated at B97D3/6-31G
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' |
3256 |
3256 |
12.50 |
132.68 |
0.09 |
0.17 |
2 |
A' |
1562 |
1562 |
15.58 |
23.41 |
0.37 |
0.54 |
3 |
A' |
1074 |
1074 |
49.64 |
11.85 |
0.48 |
0.65 |
4 |
A' |
563 |
563 |
5.67 |
28.38 |
0.23 |
0.37 |
5 |
A" |
3414 |
3414 |
0.01 |
64.81 |
0.75 |
0.86 |
6 |
A" |
1123 |
1123 |
0.01 |
10.15 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5496.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5496.1 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 B97D3/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.648 |
|
|
|
2 |
Cl |
0.011 |
|
|
|
3 |
H |
0.319 |
|
|
|
4 |
H |
0.319 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.276 |
1.387 |
0.000 |
2.666 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.904 |
3.384 |
0.000 |
y |
3.384 |
-17.469 |
0.000 |
z |
0.000 |
0.000 |
-17.776 |
|
Traceless |
| x | y | z |
x |
-2.281 |
3.384 |
0.000 |
y |
3.384 |
1.371 |
0.000 |
z |
0.000 |
0.000 |
0.911 |
|
Polar |
3z2-r2 | 1.821 |
x2-y2 | -2.435 |
xy | 3.384 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.308 |
0.328 |
0.000 |
y |
0.328 |
4.303 |
0.000 |
z |
0.000 |
0.000 |
1.820 |
<r2> (average value of r
2) Å
2
<r2> |
36.065 |
(<r2>)1/2 |
6.005 |