Vibrational Frequencies calculated at B3LYPultrafine/6-31G(2df,p)
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 |
3602 |
3476 |
19.85 |
103.81 |
0.11 |
0.20 |
2 |
A1 |
2596 |
2505 |
89.14 |
91.63 |
0.11 |
0.20 |
3 |
A1 |
1649 |
1591 |
61.68 |
6.14 |
0.73 |
0.85 |
4 |
A1 |
1372 |
1324 |
51.08 |
7.31 |
0.04 |
0.09 |
5 |
A1 |
1167 |
1126 |
0.02 |
13.55 |
0.53 |
0.69 |
6 |
A2 |
864 |
834 |
0.00 |
0.42 |
0.75 |
0.86 |
7 |
B1 |
1018 |
983 |
32.04 |
0.24 |
0.75 |
0.86 |
8 |
B1 |
622 |
600 |
169.58 |
0.10 |
0.75 |
0.86 |
9 |
B2 |
3691 |
3562 |
20.66 |
61.76 |
0.75 |
0.86 |
10 |
B2 |
2671 |
2578 |
144.65 |
37.29 |
0.75 |
0.86 |
11 |
B2 |
1135 |
1095 |
32.60 |
1.21 |
0.75 |
0.86 |
12 |
B2 |
742 |
716 |
0.00 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10564.7 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 10194.9 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 B3LYPultrafine/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.090 |
|
|
|
2 |
N |
-0.302 |
|
|
|
3 |
H |
-0.053 |
|
|
|
4 |
H |
-0.053 |
|
|
|
5 |
H |
0.249 |
|
|
|
6 |
H |
0.249 |
|
|
|
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 |
2.074 |
2.074 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.312 |
0.000 |
0.000 |
y |
0.000 |
-12.894 |
0.000 |
z |
0.000 |
0.000 |
-12.954 |
|
Traceless |
| x | y | z |
x |
-1.388 |
0.000 |
0.000 |
y |
0.000 |
0.739 |
0.000 |
z |
0.000 |
0.000 |
0.649 |
|
Polar |
3z2-r2 | 1.299 |
x2-y2 | -1.418 |
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 |
2.035 |
0.000 |
0.000 |
y |
0.000 |
3.220 |
0.000 |
z |
0.000 |
0.000 |
4.044 |
<r2> (average value of r
2) Å
2
<r2> |
23.972 |
(<r2>)1/2 |
4.896 |