Vibrational Frequencies calculated at B1B95/6-311G**
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 |
3503 |
3363 |
4.10 |
93.81 |
0.00 |
0.00 |
2 |
A1 |
2451 |
2353 |
67.17 |
170.85 |
0.03 |
0.06 |
3 |
A1 |
1344 |
1290 |
108.99 |
5.65 |
0.33 |
0.50 |
4 |
A1 |
1184 |
1136 |
108.40 |
1.79 |
0.64 |
0.78 |
5 |
A1 |
683 |
656 |
9.89 |
2.77 |
0.33 |
0.50 |
6 |
A2 |
282 |
271 |
0.00 |
0.00 |
0.75 |
0.86 |
7 |
E |
3612 |
3468 |
33.69 |
44.16 |
0.75 |
0.86 |
7 |
E |
3612 |
3468 |
33.70 |
44.16 |
0.75 |
0.86 |
8 |
E |
2508 |
2408 |
256.21 |
68.37 |
0.75 |
0.86 |
8 |
E |
2508 |
2408 |
256.25 |
68.36 |
0.75 |
0.86 |
9 |
E |
1673 |
1606 |
27.87 |
6.00 |
0.75 |
0.86 |
9 |
E |
1673 |
1606 |
27.88 |
6.01 |
0.75 |
0.86 |
10 |
E |
1185 |
1138 |
1.94 |
17.10 |
0.75 |
0.86 |
10 |
E |
1185 |
1138 |
1.94 |
17.09 |
0.75 |
0.86 |
11 |
E |
1073 |
1031 |
38.98 |
8.94 |
0.75 |
0.86 |
11 |
E |
1073 |
1031 |
38.98 |
8.94 |
0.75 |
0.86 |
12 |
E |
653 |
627 |
1.29 |
1.27 |
0.75 |
0.86 |
12 |
E |
653 |
627 |
1.29 |
1.27 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 15427.6 cm
-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 14812.0 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 B1B95/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.160 |
|
|
|
2 |
N |
-0.383 |
|
|
|
3 |
H |
-0.075 |
|
|
|
4 |
H |
-0.075 |
|
|
|
5 |
H |
-0.075 |
|
|
|
6 |
H |
0.256 |
|
|
|
7 |
H |
0.256 |
|
|
|
8 |
H |
0.256 |
|
|
|
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 |
5.547 |
5.547 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.088 |
0.000 |
0.000 |
y |
0.000 |
-16.088 |
0.000 |
z |
0.000 |
0.000 |
-16.579 |
|
Traceless |
| x | y | z |
x |
0.245 |
0.000 |
0.000 |
y |
0.000 |
0.245 |
0.000 |
z |
0.000 |
0.000 |
-0.491 |
|
Polar |
3z2-r2 | -0.982 |
x2-y2 | 0.000 |
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 |
4.186 |
0.000 |
0.000 |
y |
0.000 |
4.186 |
0.000 |
z |
0.000 |
0.000 |
3.891 |
<r2> (average value of r
2) Å
2
<r2> |
32.946 |
(<r2>)1/2 |
5.740 |