Vibrational Frequencies calculated at SVWN/6-31+G**
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' |
3387 |
3337 |
7.41 |
106.27 |
0.08 |
0.15 |
2 |
A' |
1551 |
1528 |
34.57 |
7.73 |
0.67 |
0.80 |
3 |
A' |
1004 |
989 |
95.42 |
4.38 |
0.13 |
0.22 |
4 |
A' |
700 |
689 |
9.78 |
16.65 |
0.25 |
0.41 |
5 |
A" |
3505 |
3453 |
22.74 |
47.85 |
0.75 |
0.86 |
6 |
A" |
1149 |
1132 |
0.06 |
6.47 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5648.2 cm
-1
Scaled (by 0.9851) Zero Point Vibrational Energy (zpe) 5564.0 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 SVWN/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.674 |
|
|
|
2 |
Cl |
-0.021 |
|
|
|
3 |
H |
0.348 |
|
|
|
4 |
H |
0.348 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.867 |
1.186 |
0.000 |
2.212 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.566 |
3.114 |
0.000 |
y |
3.114 |
-17.892 |
0.000 |
z |
0.000 |
0.000 |
-17.969 |
|
Traceless |
| x | y | z |
x |
-2.635 |
3.114 |
0.000 |
y |
3.114 |
1.376 |
0.000 |
z |
0.000 |
0.000 |
1.259 |
|
Polar |
3z2-r2 | 2.519 |
x2-y2 | -2.674 |
xy | 3.114 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.503 |
0.067 |
0.000 |
y |
0.067 |
4.128 |
0.000 |
z |
0.000 |
0.000 |
2.529 |
<r2> (average value of r
2) Å
2
<r2> |
32.935 |
(<r2>)1/2 |
5.739 |