Vibrational Frequencies calculated at PBEPBE/3-21G
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 |
2624 |
2600 |
23.19 |
|
|
|
2 |
A1 |
2038 |
2019 |
64.59 |
|
|
|
3 |
A1 |
1222 |
1211 |
28.22 |
|
|
|
4 |
A1 |
823 |
816 |
9.03 |
|
|
|
5 |
A2 |
513 |
508 |
0.00 |
|
|
|
6 |
B1 |
2748 |
2723 |
59.28 |
|
|
|
7 |
B1 |
1041 |
1032 |
0.00 |
|
|
|
8 |
B2 |
1937 |
1920 |
6.63 |
|
|
|
9 |
B2 |
712 |
706 |
2.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6829.2 cm
-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 6767.1 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/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.389 |
|
|
|
2 |
H |
0.096 |
|
|
|
3 |
H |
0.096 |
|
|
|
4 |
H |
0.099 |
|
|
|
5 |
H |
0.099 |
|
|
|
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 |
-1.274 |
1.274 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.236 |
0.000 |
0.000 |
y |
0.000 |
-9.922 |
0.000 |
z |
0.000 |
0.000 |
-8.557 |
|
Traceless |
| x | y | z |
x |
-0.996 |
0.000 |
0.000 |
y |
0.000 |
-0.525 |
0.000 |
z |
0.000 |
0.000 |
1.521 |
|
Polar |
3z2-r2 | 3.043 |
x2-y2 | -0.314 |
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 |
2.150 |
0.000 |
0.000 |
y |
0.000 |
1.919 |
0.000 |
z |
0.000 |
0.000 |
3.147 |
<r2> (average value of r
2) Å
2
<r2> |
12.031 |
(<r2>)1/2 |
3.469 |