Vibrational Frequencies calculated at wB97X-D/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 |
3505 |
3352 |
5.00 |
86.39 |
0.00 |
0.00 |
2 |
A1 |
2434 |
2328 |
70.71 |
172.31 |
0.03 |
0.07 |
3 |
A1 |
1346 |
1288 |
122.54 |
4.15 |
0.33 |
0.50 |
4 |
A1 |
1193 |
1141 |
112.51 |
1.63 |
0.58 |
0.73 |
5 |
A1 |
659 |
630 |
14.23 |
3.72 |
0.34 |
0.51 |
6 |
A2 |
280 |
268 |
0.00 |
0.00 |
0.75 |
0.86 |
7 |
E |
3616 |
3459 |
33.88 |
40.60 |
0.75 |
0.86 |
7 |
E |
3616 |
3459 |
33.89 |
40.63 |
0.75 |
0.86 |
8 |
E |
2495 |
2386 |
266.79 |
68.88 |
0.75 |
0.86 |
8 |
E |
2494 |
2386 |
267.37 |
69.06 |
0.75 |
0.86 |
9 |
E |
1674 |
1601 |
28.66 |
5.82 |
0.75 |
0.86 |
9 |
E |
1674 |
1601 |
28.70 |
5.81 |
0.75 |
0.86 |
10 |
E |
1191 |
1139 |
2.38 |
17.23 |
0.75 |
0.86 |
10 |
E |
1191 |
1139 |
2.39 |
17.20 |
0.75 |
0.86 |
11 |
E |
1077 |
1030 |
39.46 |
9.94 |
0.75 |
0.86 |
11 |
E |
1077 |
1030 |
39.46 |
9.93 |
0.75 |
0.86 |
12 |
E |
662 |
633 |
1.06 |
1.49 |
0.75 |
0.86 |
12 |
E |
662 |
633 |
1.05 |
1.50 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 15422.9 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 14752.0 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 wB97X-D/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.124 |
|
|
|
2 |
N |
-0.385 |
|
|
|
3 |
H |
-0.088 |
|
|
|
4 |
H |
-0.088 |
|
|
|
5 |
H |
-0.088 |
|
|
|
6 |
H |
0.258 |
|
|
|
7 |
H |
0.258 |
|
|
|
8 |
H |
0.258 |
|
|
|
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 |
5.596 |
5.596 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.134 |
0.000 |
0.000 |
y |
0.000 |
-16.134 |
0.000 |
z |
0.000 |
0.000 |
-16.618 |
|
Traceless |
| x | y | z |
x |
0.242 |
0.000 |
0.000 |
y |
0.000 |
0.242 |
0.000 |
z |
0.000 |
0.000 |
-0.484 |
|
Polar |
3z2-r2 | -0.969 |
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 |
4.225 |
0.000 |
0.000 |
y |
0.000 |
4.227 |
0.000 |
z |
0.000 |
0.000 |
3.890 |
<r2> (average value of r
2) Å
2
<r2> |
33.124 |
(<r2>)1/2 |
5.755 |