Vibrational Frequencies calculated at PBEPBE/cc-pVDZ
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' |
3294 |
3275 |
1.68 |
108.09 |
0.08 |
0.16 |
2 |
A' |
1535 |
1526 |
18.08 |
10.73 |
0.47 |
0.64 |
3 |
A' |
1081 |
1075 |
39.94 |
4.30 |
0.73 |
0.84 |
4 |
A' |
651 |
647 |
2.73 |
18.25 |
0.21 |
0.35 |
5 |
A" |
3395 |
3375 |
2.63 |
57.57 |
0.75 |
0.86 |
6 |
A" |
1140 |
1133 |
0.04 |
5.78 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5547.8 cm
-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 5515.7 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 PBEPBE/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.213 |
|
|
|
2 |
Cl |
-0.056 |
|
|
|
3 |
H |
0.134 |
|
|
|
4 |
H |
0.134 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.744 |
1.138 |
0.000 |
2.082 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.446 |
2.671 |
0.000 |
y |
2.671 |
-17.329 |
0.000 |
z |
0.000 |
0.000 |
-17.848 |
|
Traceless |
| x | y | z |
x |
-1.857 |
2.671 |
0.000 |
y |
2.671 |
1.318 |
0.000 |
z |
0.000 |
0.000 |
0.540 |
|
Polar |
3z2-r2 | 1.079 |
x2-y2 | -2.117 |
xy | 2.671 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.767 |
0.291 |
0.000 |
y |
0.291 |
3.876 |
0.000 |
z |
0.000 |
0.000 |
2.058 |
<r2> (average value of r
2) Å
2
<r2> |
33.396 |
(<r2>)1/2 |
5.779 |