Vibrational Frequencies calculated at B3LYP/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 |
3688 |
3291 |
21.55 |
65.32 |
0.12 |
0.22 |
2 |
A1 |
2983 |
2662 |
9.95 |
25.66 |
0.14 |
0.24 |
3 |
A1 |
1804 |
1610 |
39.35 |
13.39 |
0.73 |
0.85 |
4 |
A1 |
1520 |
1357 |
43.43 |
5.04 |
0.06 |
0.11 |
5 |
A1 |
1286 |
1147 |
0.37 |
15.29 |
0.59 |
0.74 |
6 |
A2 |
967 |
863 |
0.00 |
0.51 |
0.75 |
0.86 |
7 |
B1 |
1098 |
980 |
66.15 |
0.22 |
0.75 |
0.86 |
8 |
B1 |
676 |
603 |
181.35 |
0.45 |
0.75 |
0.86 |
9 |
B2 |
3862 |
3446 |
3.02 |
38.61 |
0.75 |
0.86 |
10 |
B2 |
3126 |
2790 |
19.42 |
21.14 |
0.75 |
0.86 |
11 |
B2 |
1244 |
1110 |
32.01 |
3.33 |
0.75 |
0.86 |
12 |
B2 |
815 |
727 |
0.54 |
0.02 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11534.3 cm
-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 10293.2 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/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.163 |
|
|
|
2 |
N |
-0.429 |
|
|
|
3 |
H |
-0.067 |
|
|
|
4 |
H |
-0.067 |
|
|
|
5 |
H |
0.201 |
|
|
|
6 |
H |
0.201 |
|
|
|
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 |
2.247 |
2.247 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.815 |
0.000 |
0.000 |
y |
0.000 |
-11.963 |
0.000 |
z |
0.000 |
0.000 |
-12.127 |
|
Traceless |
| x | y | z |
x |
-0.770 |
0.000 |
0.000 |
y |
0.000 |
0.507 |
0.000 |
z |
0.000 |
0.000 |
0.262 |
|
Polar |
3z2-r2 | 0.525 |
x2-y2 | -0.851 |
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 |
0.517 |
0.000 |
0.000 |
y |
0.000 |
1.647 |
0.000 |
z |
0.000 |
0.000 |
2.366 |
<r2> (average value of r
2) Å
2
<r2> |
23.284 |
(<r2>)1/2 |
4.825 |