Vibrational Frequencies calculated at B1B95/6-311+G(3df,2p)
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 |
3525 |
3525 |
0.34 |
|
|
|
2 |
A1 |
2238 |
2238 |
2049.55 |
|
|
|
3 |
A1 |
1100 |
1100 |
127.65 |
|
|
|
4 |
A1 |
179 |
179 |
33.17 |
|
|
|
5 |
E |
3652 |
3652 |
19.92 |
|
|
|
5 |
E |
3652 |
3652 |
19.92 |
|
|
|
6 |
E |
1662 |
1662 |
23.67 |
|
|
|
6 |
E |
1662 |
1662 |
23.67 |
|
|
|
7 |
E |
790 |
790 |
31.38 |
|
|
|
7 |
E |
790 |
790 |
31.38 |
|
|
|
8 |
E |
240 |
240 |
15.25 |
|
|
|
8 |
E |
240 |
240 |
15.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9864.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9864.3 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 B1B95/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.568 |
|
|
|
2 |
Cl |
-0.439 |
|
|
|
3 |
H |
0.201 |
|
|
|
4 |
H |
0.201 |
|
|
|
5 |
H |
0.201 |
|
|
|
6 |
H |
0.404 |
|
|
|
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 |
-4.551 |
4.551 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.282 |
0.000 |
0.000 |
y |
0.000 |
-20.282 |
0.000 |
z |
0.000 |
0.000 |
-15.457 |
|
Traceless |
| x | y | z |
x |
-2.413 |
0.000 |
0.000 |
y |
0.000 |
-2.413 |
0.000 |
z |
0.000 |
0.000 |
4.825 |
|
Polar |
3z2-r2 | 9.650 |
x2-y2 | 0.000 |
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 |
3.986 |
0.000 |
0.000 |
y |
0.000 |
3.986 |
0.000 |
z |
0.000 |
0.000 |
6.263 |
<r2> (average value of r
2) Å
2
<r2> |
78.991 |
(<r2>)1/2 |
8.888 |