Vibrational Frequencies calculated at B3LYP/CEP-121G
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 |
2818 |
2746 |
0.01 |
|
|
|
2 |
A1 |
1956 |
1906 |
59.57 |
|
|
|
3 |
A1 |
1331 |
1297 |
6.79 |
|
|
|
4 |
A1 |
1159 |
1130 |
4.37 |
|
|
|
5 |
A1 |
722 |
703 |
6.03 |
|
|
|
6 |
A2 |
1092 |
1064 |
0.00 |
|
|
|
7 |
A2 |
282 |
275 |
0.00 |
|
|
|
8 |
B1 |
1982 |
1931 |
109.92 |
|
|
|
9 |
B1 |
802 |
782 |
0.00 |
|
|
|
10 |
B2 |
2763 |
2692 |
34.19 |
|
|
|
11 |
B2 |
1144 |
1115 |
190.04 |
|
|
|
12 |
B2 |
343 |
334 |
143.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8196.8 cm
-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 7987.8 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/CEP-121G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.219 |
|
|
|
2 |
B |
-0.219 |
|
|
|
3 |
H |
0.033 |
|
|
|
4 |
H |
0.033 |
|
|
|
5 |
H |
0.186 |
|
|
|
6 |
H |
0.186 |
|
|
|
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 |
1.019 |
1.019 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.173 |
0.000 |
0.000 |
y |
0.000 |
-14.050 |
0.000 |
z |
0.000 |
0.000 |
-16.721 |
|
Traceless |
| x | y | z |
x |
1.213 |
0.000 |
0.000 |
y |
0.000 |
1.397 |
0.000 |
z |
0.000 |
0.000 |
-2.610 |
|
Polar |
3z2-r2 | -5.220 |
x2-y2 | -0.123 |
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 |
3.648 |
0.000 |
0.000 |
y |
0.000 |
6.054 |
0.000 |
z |
0.000 |
0.000 |
3.579 |
<r2> (average value of r
2) Å
2
<r2> |
22.638 |
(<r2>)1/2 |
4.758 |