Vibrational Frequencies calculated at B1B95/CEP-31G
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 |
2721 |
2605 |
94.50 |
|
|
|
2 |
A1 |
687 |
658 |
44.03 |
|
|
|
3 |
A1 |
280 |
268 |
2.28 |
|
|
|
4 |
B1 |
748 |
716 |
9.36 |
|
|
|
5 |
B2 |
1074 |
1029 |
208.43 |
|
|
|
6 |
B2 |
876 |
839 |
241.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3193.1 cm
-1
Scaled (by 0.9575) Zero Point Vibrational Energy (zpe) 3057.4 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 B1B95/CEP-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.168 |
|
|
|
2 |
H |
0.183 |
|
|
|
3 |
Cl |
-0.008 |
|
|
|
4 |
Cl |
-0.008 |
|
|
|
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 |
1.077 |
1.077 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.557 |
0.000 |
0.000 |
y |
0.000 |
-33.541 |
0.000 |
z |
0.000 |
0.000 |
-29.678 |
|
Traceless |
| x | y | z |
x |
2.052 |
0.000 |
0.000 |
y |
0.000 |
-3.923 |
0.000 |
z |
0.000 |
0.000 |
1.871 |
|
Polar |
3z2-r2 | 3.741 |
x2-y2 | 3.984 |
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 |
2.137 |
0.000 |
0.000 |
y |
0.000 |
6.710 |
0.000 |
z |
0.000 |
0.000 |
3.186 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |