Vibrational Frequencies calculated at HF/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 |
2822 |
2564 |
97.08 |
|
|
|
2 |
A1 |
757 |
687 |
50.11 |
|
|
|
3 |
A1 |
306 |
278 |
1.74 |
|
|
|
4 |
B1 |
843 |
766 |
30.69 |
|
|
|
5 |
B2 |
1178 |
1070 |
249.90 |
|
|
|
6 |
B2 |
926 |
841 |
281.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3415.7 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 3103.5 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 HF/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.276 |
|
|
|
2 |
H |
-0.001 |
|
|
|
3 |
Cl |
-0.138 |
|
|
|
4 |
Cl |
-0.138 |
|
|
|
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 |
0.918 |
0.918 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.802 |
0.000 |
0.000 |
y |
0.000 |
-33.741 |
0.000 |
z |
0.000 |
0.000 |
-31.332 |
|
Traceless |
| x | y | z |
x |
1.735 |
0.000 |
0.000 |
y |
0.000 |
-2.674 |
0.000 |
z |
0.000 |
0.000 |
0.939 |
|
Polar |
3z2-r2 | 1.878 |
x2-y2 | 2.939 |
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 |
3.090 |
0.000 |
0.000 |
y |
0.000 |
6.320 |
0.000 |
z |
0.000 |
0.000 |
4.231 |
<r2> (average value of r
2) Å
2
<r2> |
105.557 |
(<r2>)1/2 |
10.274 |