Vibrational Frequencies calculated at PBE1PBE/6-31G(2df,p)
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 |
2587 |
2476 |
0.00 |
|
|
|
2 |
A1 |
1191 |
1140 |
0.00 |
|
|
|
3 |
A1 |
873 |
836 |
0.00 |
|
|
|
4 |
B1 |
563 |
539 |
0.00 |
|
|
|
5 |
B2 |
2566 |
2455 |
54.70 |
|
|
|
6 |
B2 |
1124 |
1076 |
1.65 |
|
|
|
7 |
E |
2640 |
2526 |
63.19 |
|
|
|
7 |
E |
2640 |
2526 |
63.19 |
|
|
|
8 |
E |
986 |
944 |
26.88 |
|
|
|
8 |
E |
986 |
944 |
26.88 |
|
|
|
9 |
E |
375 |
359 |
1.88 |
|
|
|
9 |
E |
375 |
359 |
1.88 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8452.7 cm
-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 8089.3 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 PBE1PBE/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.048 |
|
|
|
2 |
B |
-0.048 |
|
|
|
3 |
H |
0.024 |
|
|
|
4 |
H |
0.024 |
|
|
|
5 |
H |
0.024 |
|
|
|
6 |
H |
0.024 |
|
|
|
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 |
-14.142 |
0.000 |
0.000 |
y |
0.000 |
-14.142 |
0.000 |
z |
0.000 |
0.000 |
-16.062 |
|
Traceless |
| x | y | z |
x |
0.960 |
0.000 |
0.000 |
y |
0.000 |
0.960 |
0.000 |
z |
0.000 |
0.000 |
-1.920 |
|
Polar |
3z2-r2 | -3.840 |
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 |
3.403 |
0.000 |
0.000 |
y |
0.000 |
3.403 |
0.000 |
z |
0.000 |
0.000 |
5.368 |
<r2> (average value of r
2) Å
2
<r2> |
28.550 |
(<r2>)1/2 |
5.343 |