Vibrational Frequencies calculated at B1B95/6-31G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3864 |
3669 |
0.00 |
|
|
|
2 |
A' |
1039 |
986 |
0.00 |
|
|
|
3 |
A' |
886 |
841 |
0.00 |
|
|
|
4 |
A" |
669 |
635 |
109.25 |
|
|
|
5 |
A" |
436 |
414 |
357.23 |
|
|
|
6 |
E' |
3864 |
3668 |
92.85 |
|
|
|
6 |
E' |
3864 |
3668 |
92.88 |
|
|
|
7 |
E' |
1495 |
1419 |
427.70 |
|
|
|
7 |
E' |
1495 |
1419 |
427.98 |
|
|
|
8 |
E' |
1036 |
983 |
184.23 |
|
|
|
8 |
E' |
1036 |
983 |
184.22 |
|
|
|
9 |
E' |
424 |
402 |
31.97 |
|
|
|
9 |
E' |
424 |
402 |
31.97 |
|
|
|
10 |
E" |
544 |
517 |
0.00 |
|
|
|
10 |
E" |
544 |
517 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10809.7 cm
-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 10261.7 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 B1B95/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.537 |
|
|
|
2 |
O |
-0.604 |
|
|
|
3 |
O |
-0.604 |
|
|
|
4 |
O |
-0.604 |
|
|
|
5 |
H |
0.425 |
|
|
|
6 |
H |
0.425 |
|
|
|
7 |
H |
0.425 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.857 |
0.000 |
0.000 |
y |
0.000 |
-19.857 |
0.000 |
z |
0.000 |
0.000 |
-22.621 |
|
Traceless |
| x | y | z |
x |
1.382 |
0.000 |
0.000 |
y |
0.000 |
1.382 |
0.000 |
z |
0.000 |
0.000 |
-2.764 |
|
Polar |
3z2-r2 | -5.528 |
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 |
3.457 |
-0.001 |
0.000 |
y |
-0.001 |
3.458 |
0.000 |
z |
0.000 |
0.000 |
1.862 |
<r2> (average value of r
2) Å
2
<r2> |
69.024 |
(<r2>)1/2 |
8.308 |