Vibrational Frequencies calculated at B3LYP/CEP-121G
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 |
3544 |
3453 |
8.16 |
128.43 |
0.14 |
0.24 |
2 |
A1 |
2540 |
2475 |
98.77 |
144.09 |
0.13 |
0.22 |
3 |
A1 |
1679 |
1636 |
77.53 |
5.99 |
0.74 |
0.85 |
4 |
A1 |
1322 |
1289 |
61.79 |
9.88 |
0.00 |
0.00 |
5 |
A1 |
1134 |
1106 |
0.32 |
13.96 |
0.59 |
0.74 |
6 |
A2 |
844 |
823 |
0.00 |
1.65 |
0.75 |
0.86 |
7 |
B1 |
1017 |
991 |
35.69 |
1.31 |
0.75 |
0.86 |
8 |
B1 |
740 |
721 |
287.41 |
0.17 |
0.75 |
0.86 |
9 |
B2 |
3659 |
3566 |
5.95 |
67.06 |
0.75 |
0.86 |
10 |
B2 |
2628 |
2561 |
213.75 |
53.55 |
0.75 |
0.86 |
11 |
B2 |
1156 |
1127 |
52.74 |
0.85 |
0.75 |
0.86 |
12 |
B2 |
754 |
734 |
0.08 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10508.2 cm
-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 10240.3 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 B3LYP/CEP-121G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.012 |
|
|
|
2 |
N |
-0.556 |
|
|
|
3 |
H |
-0.023 |
|
|
|
4 |
H |
-0.023 |
|
|
|
5 |
H |
0.295 |
|
|
|
6 |
H |
0.295 |
|
|
|
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 |
2.091 |
2.091 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.023 |
0.000 |
0.000 |
y |
0.000 |
-13.064 |
0.000 |
z |
0.000 |
0.000 |
-13.126 |
|
Traceless |
| x | y | z |
x |
-1.928 |
0.000 |
0.000 |
y |
0.000 |
1.010 |
0.000 |
z |
0.000 |
0.000 |
0.917 |
|
Polar |
3z2-r2 | 1.835 |
x2-y2 | -1.959 |
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 |
2.011 |
0.000 |
0.000 |
y |
0.000 |
3.255 |
0.000 |
z |
0.000 |
0.000 |
4.178 |
<r2> (average value of r
2) Å
2
<r2> |
22.509 |
(<r2>)1/2 |
4.744 |