Vibrational Frequencies calculated at B3LYP/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 |
2875 |
2766 |
0.00 |
|
|
|
2 |
A1 |
2025 |
1948 |
34.59 |
|
|
|
3 |
A1 |
1366 |
1314 |
4.96 |
|
|
|
4 |
A1 |
1144 |
1101 |
10.66 |
|
|
|
5 |
A1 |
727 |
699 |
1.71 |
|
|
|
6 |
A2 |
1163 |
1119 |
0.00 |
|
|
|
7 |
A2 |
483 |
465 |
0.00 |
|
|
|
8 |
B1 |
2016 |
1939 |
95.05 |
|
|
|
9 |
B1 |
810 |
779 |
0.71 |
|
|
|
10 |
B2 |
2833 |
2725 |
35.50 |
|
|
|
11 |
B2 |
1222 |
1176 |
179.80 |
|
|
|
12 |
B2 |
397 |
382 |
90.55 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8530.6 cm
-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 8206.5 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 B3LYP/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.078 |
|
|
|
2 |
B |
-0.078 |
|
|
|
3 |
H |
0.017 |
|
|
|
4 |
H |
0.017 |
|
|
|
5 |
H |
0.061 |
|
|
|
6 |
H |
0.061 |
|
|
|
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 |
1.040 |
1.040 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-13.842 |
0.000 |
0.000 |
y |
0.000 |
-14.225 |
0.000 |
z |
0.000 |
0.000 |
-16.158 |
|
Traceless |
| x | y | z |
x |
1.349 |
0.000 |
0.000 |
y |
0.000 |
0.775 |
0.000 |
z |
0.000 |
0.000 |
-2.124 |
|
Polar |
3z2-r2 | -4.248 |
x2-y2 | 0.383 |
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 |
3.255 |
0.000 |
0.000 |
y |
0.000 |
5.551 |
0.000 |
z |
0.000 |
0.000 |
2.662 |
<r2> (average value of r
2) Å
2
<r2> |
24.377 |
(<r2>)1/2 |
4.937 |