Vibrational Frequencies calculated at wB97X-D/cc-pVTZ
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 |
3629 |
3469 |
22.95 |
111.47 |
0.10 |
0.18 |
2 |
A1 |
2570 |
2457 |
98.60 |
136.95 |
0.09 |
0.17 |
3 |
A1 |
1652 |
1579 |
78.48 |
3.86 |
0.75 |
0.86 |
4 |
A1 |
1372 |
1311 |
55.91 |
8.00 |
0.04 |
0.08 |
5 |
A1 |
1160 |
1109 |
0.43 |
10.88 |
0.43 |
0.60 |
6 |
A2 |
858 |
820 |
0.00 |
1.37 |
0.75 |
0.86 |
7 |
B1 |
1017 |
972 |
29.73 |
0.08 |
0.75 |
0.86 |
8 |
B1 |
623 |
595 |
184.12 |
0.06 |
0.75 |
0.86 |
9 |
B2 |
3727 |
3563 |
27.62 |
52.51 |
0.75 |
0.86 |
10 |
B2 |
2647 |
2531 |
169.49 |
42.16 |
0.75 |
0.86 |
11 |
B2 |
1139 |
1089 |
35.48 |
0.72 |
0.75 |
0.86 |
12 |
B2 |
749 |
716 |
0.20 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10570.4 cm
-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 10105.3 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 wB97X-D/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.149 |
|
|
|
2 |
N |
-0.208 |
|
|
|
3 |
H |
0.018 |
|
|
|
4 |
H |
0.018 |
|
|
|
5 |
H |
0.160 |
|
|
|
6 |
H |
0.160 |
|
|
|
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 |
1.994 |
1.994 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.772 |
0.000 |
0.000 |
y |
0.000 |
-13.178 |
0.000 |
z |
0.000 |
0.000 |
-13.185 |
|
Traceless |
| x | y | z |
x |
-1.590 |
0.000 |
0.000 |
y |
0.000 |
0.800 |
0.000 |
z |
0.000 |
0.000 |
0.790 |
|
Polar |
3z2-r2 | 1.580 |
x2-y2 | -1.594 |
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 |
2.654 |
0.000 |
0.000 |
y |
0.000 |
3.610 |
0.000 |
z |
0.000 |
0.000 |
4.368 |
<r2> (average value of r
2) Å
2
<r2> |
24.151 |
(<r2>)1/2 |
4.914 |