Vibrational Frequencies calculated at B2PLYP/3-21G*
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 |
3516 |
3516 |
20.84 |
102.89 |
0.12 |
0.22 |
2 |
A1 |
2639 |
2639 |
75.51 |
86.44 |
0.12 |
0.21 |
3 |
A1 |
1725 |
1725 |
60.18 |
8.31 |
0.71 |
0.83 |
4 |
A1 |
1378 |
1378 |
45.94 |
9.19 |
0.05 |
0.09 |
5 |
A1 |
1176 |
1176 |
0.21 |
16.43 |
0.61 |
0.75 |
6 |
A2 |
878 |
878 |
0.00 |
0.36 |
0.75 |
0.86 |
7 |
B1 |
1019 |
1019 |
54.45 |
0.32 |
0.75 |
0.86 |
8 |
B1 |
768 |
768 |
270.33 |
0.00 |
0.75 |
0.86 |
9 |
B2 |
3607 |
3607 |
16.36 |
66.78 |
0.75 |
0.86 |
10 |
B2 |
2721 |
2721 |
153.16 |
32.65 |
0.75 |
0.86 |
11 |
B2 |
1171 |
1171 |
41.97 |
2.10 |
0.75 |
0.86 |
12 |
B2 |
762 |
762 |
0.02 |
0.06 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10678.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10678.9 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/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.184 |
|
|
|
2 |
N |
-0.722 |
|
|
|
3 |
H |
-0.036 |
|
|
|
4 |
H |
-0.036 |
|
|
|
5 |
H |
0.305 |
|
|
|
6 |
H |
0.305 |
|
|
|
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 |
2.383 |
2.383 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.654 |
0.000 |
0.000 |
y |
0.000 |
-13.191 |
0.000 |
z |
0.000 |
0.000 |
-13.139 |
|
Traceless |
| x | y | z |
x |
-1.489 |
0.000 |
0.000 |
y |
0.000 |
0.706 |
0.000 |
z |
0.000 |
0.000 |
0.783 |
|
Polar |
3z2-r2 | 1.566 |
x2-y2 | -1.463 |
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 |
1.365 |
0.000 |
0.000 |
y |
0.000 |
2.811 |
0.000 |
z |
0.000 |
0.000 |
3.773 |
<r2> (average value of r
2) Å
2
<r2> |
24.424 |
(<r2>)1/2 |
4.942 |