Vibrational Frequencies calculated at B1B95/cc-pVTZ
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 |
2838 |
2716 |
0.02 |
|
|
|
2 |
A1 |
2148 |
2056 |
13.76 |
|
|
|
3 |
A1 |
1358 |
1300 |
2.51 |
|
|
|
4 |
A1 |
1115 |
1067 |
1.56 |
|
|
|
5 |
A1 |
733 |
702 |
3.24 |
|
|
|
6 |
A2 |
1340 |
1283 |
0.00 |
|
|
|
7 |
A2 |
698 |
668 |
0.00 |
|
|
|
8 |
B1 |
2152 |
2060 |
39.21 |
|
|
|
9 |
B1 |
796 |
762 |
1.79 |
|
|
|
10 |
B2 |
2797 |
2677 |
37.55 |
|
|
|
11 |
B2 |
1392 |
1333 |
190.70 |
|
|
|
12 |
B2 |
574 |
549 |
25.62 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8971.2 cm
-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 8586.3 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/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.207 |
|
|
|
2 |
B |
-0.207 |
|
|
|
3 |
H |
0.186 |
|
|
|
4 |
H |
0.186 |
|
|
|
5 |
H |
0.021 |
|
|
|
6 |
H |
0.021 |
|
|
|
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 |
0.877 |
0.877 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-13.923 |
0.000 |
0.000 |
y |
0.000 |
-14.090 |
0.000 |
z |
0.000 |
0.000 |
-16.441 |
|
Traceless |
| x | y | z |
x |
1.343 |
0.000 |
0.000 |
y |
0.000 |
1.091 |
0.000 |
z |
0.000 |
0.000 |
-2.434 |
|
Polar |
3z2-r2 | -4.869 |
x2-y2 | 0.168 |
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 |
3.964 |
0.000 |
0.000 |
y |
0.000 |
6.010 |
0.000 |
z |
0.000 |
0.000 |
3.921 |
<r2> (average value of r
2) Å
2
<r2> |
24.124 |
(<r2>)1/2 |
4.912 |