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 |
3582 |
3440 |
16.18 |
108.20 |
0.13 |
0.22 |
2 |
A1 |
2611 |
2507 |
93.51 |
93.79 |
0.12 |
0.22 |
3 |
A1 |
1674 |
1607 |
71.48 |
6.37 |
0.73 |
0.85 |
4 |
A1 |
1366 |
1312 |
51.76 |
6.35 |
0.04 |
0.08 |
5 |
A1 |
1162 |
1116 |
0.04 |
14.16 |
0.56 |
0.72 |
6 |
A2 |
864 |
830 |
0.00 |
0.55 |
0.75 |
0.86 |
7 |
B1 |
1011 |
971 |
35.79 |
1.22 |
0.75 |
0.86 |
8 |
B1 |
590 |
566 |
224.40 |
0.00 |
0.75 |
0.86 |
9 |
B2 |
3670 |
3525 |
16.07 |
66.53 |
0.75 |
0.86 |
10 |
B2 |
2688 |
2582 |
169.44 |
38.19 |
0.75 |
0.86 |
11 |
B2 |
1136 |
1091 |
39.47 |
1.61 |
0.75 |
0.86 |
12 |
B2 |
740 |
710 |
0.06 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10546.4 cm
-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 10127.8 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/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.102 |
|
|
|
2 |
N |
-0.667 |
|
|
|
3 |
H |
-0.043 |
|
|
|
4 |
H |
-0.043 |
|
|
|
5 |
H |
0.325 |
|
|
|
6 |
H |
0.325 |
|
|
|
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 |
2.122 |
2.122 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.420 |
0.000 |
0.000 |
y |
0.000 |
-12.835 |
0.000 |
z |
0.000 |
0.000 |
-12.802 |
|
Traceless |
| x | y | z |
x |
-1.602 |
0.000 |
0.000 |
y |
0.000 |
0.777 |
0.000 |
z |
0.000 |
0.000 |
0.825 |
|
Polar |
3z2-r2 | 1.650 |
x2-y2 | -1.586 |
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 |
1.624 |
0.000 |
0.000 |
y |
0.000 |
3.061 |
0.000 |
z |
0.000 |
0.000 |
3.928 |
<r2> (average value of r
2) Å
2
<r2> |
24.056 |
(<r2>)1/2 |
4.905 |