Vibrational Frequencies calculated at B97D3/cc-pVQZ
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 |
3524 |
3524 |
13.12 |
134.73 |
0.09 |
0.16 |
2 |
A1 |
2517 |
2517 |
94.00 |
145.05 |
0.09 |
0.16 |
3 |
A1 |
1618 |
1618 |
62.16 |
3.96 |
0.75 |
0.86 |
4 |
A1 |
1323 |
1323 |
56.72 |
10.72 |
0.04 |
0.07 |
5 |
A1 |
1131 |
1131 |
0.15 |
12.73 |
0.32 |
0.49 |
6 |
A2 |
841 |
841 |
0.00 |
0.91 |
0.75 |
0.86 |
7 |
B1 |
985 |
985 |
21.87 |
0.04 |
0.75 |
0.86 |
8 |
B1 |
590 |
590 |
165.02 |
0.04 |
0.75 |
0.86 |
9 |
B2 |
3616 |
3616 |
18.91 |
61.19 |
0.75 |
0.86 |
10 |
B2 |
2591 |
2591 |
173.29 |
46.22 |
0.75 |
0.86 |
11 |
B2 |
1115 |
1115 |
33.12 |
0.38 |
0.75 |
0.86 |
12 |
B2 |
733 |
733 |
0.25 |
0.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10291.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10291.5 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 B97D3/cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.455 |
|
|
|
2 |
N |
-0.398 |
|
|
|
3 |
H |
-0.199 |
|
|
|
4 |
H |
-0.199 |
|
|
|
5 |
H |
0.171 |
|
|
|
6 |
H |
0.171 |
|
|
|
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 |
1.988 |
1.988 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.910 |
0.000 |
0.000 |
y |
0.000 |
-13.381 |
0.000 |
z |
0.000 |
0.000 |
-13.368 |
|
Traceless |
| x | y | z |
x |
-1.536 |
0.000 |
0.000 |
y |
0.000 |
0.758 |
0.000 |
z |
0.000 |
0.000 |
0.778 |
|
Polar |
3z2-r2 | 1.556 |
x2-y2 | -1.530 |
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 |
3.081 |
0.000 |
0.000 |
y |
0.000 |
3.875 |
0.000 |
z |
0.000 |
0.000 |
4.725 |
<r2> (average value of r
2) Å
2
<r2> |
24.421 |
(<r2>)1/2 |
4.942 |