Vibrational Frequencies calculated at B97D3/6-31G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
2409 |
2362 |
1.82 |
165.93 |
0.00 |
0.00 |
2 |
A1 |
2137 |
2095 |
425.91 |
49.44 |
0.27 |
0.43 |
3 |
A1 |
1054 |
1034 |
0.10 |
20.65 |
0.67 |
0.80 |
4 |
A1 |
750 |
735 |
21.59 |
9.59 |
0.24 |
0.39 |
5 |
E |
2477 |
2428 |
41.35 |
103.34 |
0.75 |
0.86 |
5 |
E |
2477 |
2428 |
41.35 |
103.36 |
0.75 |
0.86 |
6 |
E |
1085 |
1064 |
0.08 |
24.02 |
0.75 |
0.86 |
6 |
E |
1085 |
1064 |
0.08 |
24.02 |
0.75 |
0.86 |
7 |
E |
802 |
787 |
3.54 |
0.10 |
0.75 |
0.86 |
7 |
E |
802 |
787 |
3.54 |
0.10 |
0.75 |
0.86 |
8 |
E |
289 |
283 |
5.63 |
0.41 |
0.75 |
0.86 |
8 |
E |
289 |
283 |
5.63 |
0.41 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7828.0 cm
-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 7674.6 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 B97D3/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.262 |
|
|
|
2 |
C |
0.449 |
|
|
|
3 |
O |
-0.230 |
|
|
|
4 |
H |
0.014 |
|
|
|
5 |
H |
0.014 |
|
|
|
6 |
H |
0.014 |
|
|
|
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 |
1.316 |
1.316 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.349 |
0.000 |
0.000 |
y |
0.000 |
-18.349 |
0.000 |
z |
0.000 |
0.000 |
-22.074 |
|
Traceless |
| x | y | z |
x |
1.863 |
0.000 |
0.000 |
y |
0.000 |
1.863 |
0.000 |
z |
0.000 |
0.000 |
-3.725 |
|
Polar |
3z2-r2 | -7.450 |
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 |
3.365 |
0.000 |
0.000 |
y |
0.000 |
3.365 |
0.000 |
z |
0.000 |
0.000 |
6.177 |
<r2> (average value of r
2) Å
2
<r2> |
48.197 |
(<r2>)1/2 |
6.942 |