Vibrational Frequencies calculated at PBEPBE/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' |
2531 |
2495 |
0.00 |
|
|
|
2 |
A2" |
1121 |
1105 |
78.63 |
|
|
|
3 |
E' |
2670 |
2631 |
118.73 |
|
|
|
3 |
E' |
2670 |
2631 |
118.78 |
|
|
|
4 |
E' |
1167 |
1150 |
11.24 |
|
|
|
4 |
E' |
1167 |
1150 |
11.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5662.1 cm
-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 5581.1 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 PBEPBE/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.058 |
|
|
|
2 |
H |
0.019 |
|
|
|
3 |
H |
0.019 |
|
|
|
4 |
H |
0.019 |
|
|
|
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 |
-8.988 |
0.000 |
0.000 |
y |
0.000 |
-8.988 |
0.000 |
z |
0.000 |
0.000 |
-7.074 |
|
Traceless |
| x | y | z |
x |
-0.957 |
0.000 |
0.000 |
y |
0.000 |
-0.957 |
0.000 |
z |
0.000 |
0.000 |
1.915 |
|
Polar |
3z2-r2 | 3.829 |
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 |
2.409 |
0.000 |
0.000 |
y |
0.000 |
2.408 |
0.000 |
z |
0.000 |
0.000 |
1.227 |
<r2> (average value of r
2) Å
2
<r2> |
9.560 |
(<r2>)1/2 |
3.092 |