Vibrational Frequencies calculated at B2PLYP/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 |
3617 |
3617 |
24.51 |
112.73 |
0.12 |
0.22 |
2 |
A1 |
2595 |
2595 |
97.03 |
121.84 |
0.11 |
0.20 |
3 |
A1 |
1658 |
1658 |
73.63 |
3.81 |
0.75 |
0.86 |
4 |
A1 |
1370 |
1370 |
52.60 |
6.53 |
0.03 |
0.06 |
5 |
A1 |
1168 |
1168 |
0.08 |
15.05 |
0.48 |
0.65 |
6 |
A2 |
876 |
876 |
0.00 |
2.07 |
0.75 |
0.86 |
7 |
B1 |
1022 |
1022 |
30.23 |
1.46 |
0.75 |
0.86 |
8 |
B1 |
599 |
599 |
207.81 |
0.01 |
0.75 |
0.86 |
9 |
B2 |
3716 |
3716 |
24.84 |
61.89 |
0.75 |
0.86 |
10 |
B2 |
2671 |
2671 |
174.15 |
45.95 |
0.75 |
0.86 |
11 |
B2 |
1150 |
1150 |
37.96 |
0.95 |
0.75 |
0.86 |
12 |
B2 |
752 |
752 |
0.16 |
0.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10596.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10596.8 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/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.116 |
|
|
|
2 |
N |
-0.406 |
|
|
|
3 |
H |
-0.067 |
|
|
|
4 |
H |
-0.067 |
|
|
|
5 |
H |
0.212 |
|
|
|
6 |
H |
0.212 |
|
|
|
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 |
2.087 |
2.087 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.826 |
0.000 |
0.000 |
y |
0.000 |
-13.311 |
0.000 |
z |
0.000 |
0.000 |
-13.339 |
|
Traceless |
| x | y | z |
x |
-1.501 |
0.000 |
0.000 |
y |
0.000 |
0.771 |
0.000 |
z |
0.000 |
0.000 |
0.730 |
|
Polar |
3z2-r2 | 1.460 |
x2-y2 | -1.515 |
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 |
2.088 |
0.000 |
0.000 |
y |
0.000 |
3.407 |
0.000 |
z |
0.000 |
0.000 |
4.249 |
<r2> (average value of r
2) Å
2
<r2> |
24.243 |
(<r2>)1/2 |
4.924 |