Vibrational Frequencies calculated at B1B95/6-31+G**
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 |
2494 |
2385 |
1.08 |
230.18 |
0.00 |
0.00 |
2 |
A1 |
2245 |
2148 |
516.84 |
72.17 |
0.32 |
0.49 |
3 |
A1 |
1078 |
1031 |
1.11 |
17.96 |
0.64 |
0.78 |
4 |
A1 |
765 |
732 |
30.34 |
7.64 |
0.16 |
0.28 |
5 |
E |
2573 |
2461 |
42.83 |
116.01 |
0.75 |
0.86 |
5 |
E |
2573 |
2461 |
42.83 |
116.01 |
0.75 |
0.86 |
6 |
E |
1108 |
1060 |
0.34 |
16.16 |
0.75 |
0.86 |
6 |
E |
1108 |
1060 |
0.34 |
16.16 |
0.75 |
0.86 |
7 |
E |
810 |
774 |
3.71 |
0.03 |
0.75 |
0.86 |
7 |
E |
810 |
774 |
3.71 |
0.03 |
0.75 |
0.86 |
8 |
E |
299 |
286 |
6.92 |
0.19 |
0.75 |
0.86 |
8 |
E |
299 |
286 |
6.92 |
0.19 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8080.3 cm
-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 7729.6 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 B1B95/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.210 |
|
|
|
2 |
C |
0.386 |
|
|
|
3 |
O |
-0.214 |
|
|
|
4 |
H |
0.013 |
|
|
|
5 |
H |
0.013 |
|
|
|
6 |
H |
0.013 |
|
|
|
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 |
1.350 |
1.350 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.804 |
0.000 |
0.000 |
y |
0.000 |
-18.804 |
0.000 |
z |
0.000 |
0.000 |
-22.722 |
|
Traceless |
| x | y | z |
x |
1.959 |
0.000 |
0.000 |
y |
0.000 |
1.959 |
0.000 |
z |
0.000 |
0.000 |
-3.917 |
|
Polar |
3z2-r2 | -7.834 |
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 |
3.669 |
0.000 |
0.000 |
y |
0.000 |
3.669 |
0.000 |
z |
0.000 |
0.000 |
6.531 |
<r2> (average value of r
2) Å
2
<r2> |
47.822 |
(<r2>)1/2 |
6.915 |