Vibrational Frequencies calculated at B97D3/TZVP
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 |
3414 |
3365 |
0.58 |
|
|
|
2 |
A1 |
1948 |
1920 |
2449.01 |
|
|
|
3 |
A1 |
1100 |
1084 |
94.83 |
|
|
|
4 |
A1 |
219 |
216 |
47.08 |
|
|
|
5 |
E |
3547 |
3496 |
13.63 |
|
|
|
5 |
E |
3547 |
3496 |
13.62 |
|
|
|
6 |
E |
1641 |
1618 |
26.53 |
|
|
|
6 |
E |
1641 |
1618 |
26.54 |
|
|
|
7 |
E |
891 |
878 |
51.25 |
|
|
|
7 |
E |
891 |
878 |
51.25 |
|
|
|
8 |
E |
255 |
252 |
15.99 |
|
|
|
8 |
E |
255 |
252 |
15.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9674.7 cm
-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 9535.4 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/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.593 |
|
|
|
2 |
Cl |
-0.352 |
|
|
|
3 |
H |
0.235 |
|
|
|
4 |
H |
0.235 |
|
|
|
5 |
H |
0.235 |
|
|
|
6 |
H |
0.240 |
|
|
|
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 |
-5.402 |
5.402 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.046 |
0.000 |
0.000 |
y |
0.000 |
-20.046 |
0.000 |
z |
0.000 |
0.000 |
-15.245 |
|
Traceless |
| x | y | z |
x |
-2.400 |
0.000 |
0.000 |
y |
0.000 |
-2.400 |
0.000 |
z |
0.000 |
0.000 |
4.800 |
|
Polar |
3z2-r2 | 9.601 |
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 |
2.608 |
0.000 |
0.000 |
y |
0.000 |
2.608 |
0.000 |
z |
0.000 |
0.000 |
5.425 |
<r2> (average value of r
2) Å
2
<r2> |
76.468 |
(<r2>)1/2 |
8.745 |