Vibrational Frequencies calculated at B3LYPultrafine/6-311G*
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 |
3588 |
3467 |
12.22 |
114.77 |
0.14 |
0.24 |
2 |
A1 |
2562 |
2475 |
98.89 |
117.29 |
0.12 |
0.22 |
3 |
A1 |
1690 |
1633 |
75.76 |
4.59 |
0.72 |
0.84 |
4 |
A1 |
1360 |
1314 |
52.10 |
5.34 |
0.02 |
0.04 |
5 |
A1 |
1151 |
1112 |
0.00 |
13.74 |
0.52 |
0.69 |
6 |
A2 |
874 |
845 |
0.00 |
1.93 |
0.75 |
0.86 |
7 |
B1 |
1006 |
972 |
32.80 |
1.94 |
0.75 |
0.86 |
8 |
B1 |
612 |
592 |
235.30 |
0.00 |
0.75 |
0.86 |
9 |
B2 |
3680 |
3556 |
14.07 |
68.80 |
0.75 |
0.86 |
10 |
B2 |
2636 |
2547 |
176.69 |
46.99 |
0.75 |
0.86 |
11 |
B2 |
1149 |
1110 |
40.87 |
0.84 |
0.75 |
0.86 |
12 |
B2 |
753 |
728 |
0.10 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10529.6 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 10174.7 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 B3LYPultrafine/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.055 |
|
|
|
2 |
N |
-0.742 |
|
|
|
3 |
H |
0.006 |
|
|
|
4 |
H |
0.006 |
|
|
|
5 |
H |
0.338 |
|
|
|
6 |
H |
0.338 |
|
|
|
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 |
2.145 |
2.145 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.960 |
0.000 |
0.000 |
y |
0.000 |
-13.225 |
0.000 |
z |
0.000 |
0.000 |
-13.305 |
|
Traceless |
| x | y | z |
x |
-1.695 |
0.000 |
0.000 |
y |
0.000 |
0.907 |
0.000 |
z |
0.000 |
0.000 |
0.787 |
|
Polar |
3z2-r2 | 1.575 |
x2-y2 | -1.735 |
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 |
2.045 |
0.000 |
0.000 |
y |
0.000 |
3.407 |
0.000 |
z |
0.000 |
0.000 |
4.214 |
<r2> (average value of r
2) Å
2
<r2> |
24.263 |
(<r2>)1/2 |
4.926 |