Vibrational Frequencies calculated at B2PLYP/STO-3G
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 |
3749 |
3749 |
30.37 |
61.61 |
0.12 |
0.22 |
2 |
A1 |
3023 |
3023 |
10.30 |
24.56 |
0.15 |
0.26 |
3 |
A1 |
1828 |
1828 |
37.83 |
12.04 |
0.74 |
0.85 |
4 |
A1 |
1543 |
1543 |
46.58 |
5.77 |
0.06 |
0.12 |
5 |
A1 |
1306 |
1306 |
0.55 |
16.67 |
0.58 |
0.73 |
6 |
A2 |
988 |
988 |
0.00 |
0.45 |
0.75 |
0.86 |
7 |
B1 |
1116 |
1116 |
70.54 |
0.25 |
0.75 |
0.86 |
8 |
B1 |
687 |
687 |
180.91 |
0.31 |
0.75 |
0.86 |
9 |
B2 |
3929 |
3929 |
3.90 |
36.96 |
0.75 |
0.86 |
10 |
B2 |
3168 |
3168 |
20.77 |
20.63 |
0.75 |
0.86 |
11 |
B2 |
1265 |
1265 |
32.87 |
3.50 |
0.75 |
0.86 |
12 |
B2 |
824 |
824 |
0.37 |
0.03 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11713.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11713.0 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 B2PLYP/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.177 |
|
|
|
2 |
N |
-0.423 |
|
|
|
3 |
H |
-0.074 |
|
|
|
4 |
H |
-0.074 |
|
|
|
5 |
H |
0.197 |
|
|
|
6 |
H |
0.197 |
|
|
|
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 |
2.255 |
2.255 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.801 |
0.000 |
0.000 |
y |
0.000 |
-12.050 |
0.000 |
z |
0.000 |
0.000 |
-12.229 |
|
Traceless |
| x | y | z |
x |
-0.661 |
0.000 |
0.000 |
y |
0.000 |
0.465 |
0.000 |
z |
0.000 |
0.000 |
0.197 |
|
Polar |
3z2-r2 | 0.394 |
x2-y2 | -0.751 |
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 |
0.493 |
0.000 |
0.000 |
y |
0.000 |
1.629 |
0.000 |
z |
0.000 |
0.000 |
2.374 |
<r2> (average value of r
2) Å
2
<r2> |
23.260 |
(<r2>)1/2 |
4.823 |