Vibrational Frequencies calculated at B1B95/3-21G*
| 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 |
2752 |
2628 |
70.68 |
|
|
|
| 2 |
A1 |
730 |
697 |
34.19 |
|
|
|
| 3 |
A1 |
299 |
285 |
1.30 |
|
|
|
| 4 |
B1 |
788 |
752 |
13.78 |
|
|
|
| 5 |
B2 |
1119 |
1068 |
180.04 |
|
|
|
| 6 |
B2 |
920 |
879 |
223.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3303.5 cm
-1
Scaled (by 0.9549) Zero Point Vibrational Energy (zpe) 3154.5 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 B1B95/3-21G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
B |
0.194 |
|
|
|
| 2 |
H |
0.088 |
|
|
|
| 3 |
Cl |
-0.141 |
|
|
|
| 4 |
Cl |
-0.141 |
|
|
|
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 |
0.555 |
0.555 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-30.843 |
0.000 |
0.000 |
| y |
0.000 |
-32.777 |
0.000 |
| z |
0.000 |
0.000 |
-31.420 |
|
| Traceless |
| | x | y | z |
| x |
1.255 |
0.000 |
0.000 |
| y |
0.000 |
-1.645 |
0.000 |
| z |
0.000 |
0.000 |
0.390 |
|
| Polar |
| 3z2-r2 | 0.780 |
| x2-y2 | 1.934 |
| 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 |
2.407 |
0.000 |
0.000 |
| y |
0.000 |
6.942 |
0.000 |
| z |
0.000 |
0.000 |
3.874 |
<r2> (average value of r
2) Å
2
| <r2> |
104.970 |
| (<r2>)1/2 |
10.245 |