Vibrational Frequencies calculated at B2PLYP/6-31+G**
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 |
3635 |
3462 |
24.44 |
112.35 |
0.09 |
0.17 |
2 |
A1 |
2633 |
2508 |
105.54 |
117.34 |
0.14 |
0.24 |
3 |
A1 |
1669 |
1589 |
84.84 |
4.23 |
0.39 |
0.56 |
4 |
A1 |
1366 |
1301 |
68.33 |
13.20 |
0.03 |
0.06 |
5 |
A1 |
1171 |
1115 |
1.26 |
15.03 |
0.40 |
0.57 |
6 |
A2 |
858 |
817 |
0.00 |
4.29 |
0.75 |
0.86 |
7 |
B1 |
1022 |
974 |
29.99 |
0.93 |
0.75 |
0.86 |
8 |
B1 |
615 |
586 |
237.74 |
0.87 |
0.75 |
0.86 |
9 |
B2 |
3743 |
3565 |
31.46 |
50.67 |
0.75 |
0.86 |
10 |
B2 |
2713 |
2584 |
192.48 |
45.91 |
0.75 |
0.86 |
11 |
B2 |
1148 |
1094 |
47.17 |
1.19 |
0.75 |
0.86 |
12 |
B2 |
750 |
715 |
0.00 |
0.10 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10660.8 cm
-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 10153.3 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 B2PLYP/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.264 |
|
|
|
2 |
N |
-0.756 |
|
|
|
3 |
H |
-0.063 |
|
|
|
4 |
H |
-0.063 |
|
|
|
5 |
H |
0.309 |
|
|
|
6 |
H |
0.309 |
|
|
|
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 |
1.893 |
1.893 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.250 |
0.000 |
0.000 |
y |
0.000 |
-13.343 |
0.000 |
z |
0.000 |
0.000 |
-13.327 |
|
Traceless |
| x | y | z |
x |
-1.914 |
0.000 |
0.000 |
y |
0.000 |
0.945 |
0.000 |
z |
0.000 |
0.000 |
0.969 |
|
Polar |
3z2-r2 | 1.938 |
x2-y2 | -1.906 |
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 |
2.482 |
0.000 |
0.000 |
y |
0.000 |
3.288 |
0.000 |
z |
0.000 |
0.000 |
4.380 |
<r2> (average value of r
2) Å
2
<r2> |
24.433 |
(<r2>)1/2 |
4.943 |