Vibrational Frequencies calculated at HF/6-31G**
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 |
3840 |
3466 |
30.37 |
97.13 |
0.12 |
0.22 |
2 |
A1 |
2682 |
2421 |
127.70 |
102.28 |
0.11 |
0.20 |
3 |
A1 |
1787 |
1613 |
103.17 |
5.10 |
0.75 |
0.86 |
4 |
A1 |
1443 |
1302 |
100.45 |
3.30 |
0.05 |
0.09 |
5 |
A1 |
1227 |
1107 |
3.83 |
11.58 |
0.52 |
0.68 |
6 |
A2 |
875 |
790 |
0.00 |
0.92 |
0.75 |
0.86 |
7 |
B1 |
1107 |
1000 |
77.34 |
2.18 |
0.75 |
0.86 |
8 |
B1 |
634 |
573 |
268.42 |
0.00 |
0.75 |
0.86 |
9 |
B2 |
3945 |
3561 |
31.64 |
58.25 |
0.75 |
0.86 |
10 |
B2 |
2748 |
2480 |
230.45 |
36.47 |
0.75 |
0.86 |
11 |
B2 |
1224 |
1105 |
54.31 |
1.27 |
0.75 |
0.86 |
12 |
B2 |
794 |
717 |
0.24 |
0.09 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11152.8 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 10066.5 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 HF/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.339 |
|
|
|
2 |
N |
-0.706 |
|
|
|
3 |
H |
-0.109 |
|
|
|
4 |
H |
-0.109 |
|
|
|
5 |
H |
0.293 |
|
|
|
6 |
H |
0.293 |
|
|
|
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 |
1.813 |
1.813 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.396 |
0.000 |
0.000 |
y |
0.000 |
-13.081 |
0.000 |
z |
0.000 |
0.000 |
-13.020 |
|
Traceless |
| x | y | z |
x |
-1.345 |
0.000 |
0.000 |
y |
0.000 |
0.627 |
0.000 |
z |
0.000 |
0.000 |
0.718 |
|
Polar |
3z2-r2 | 1.437 |
x2-y2 | -1.314 |
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 |
1.569 |
0.000 |
0.000 |
y |
0.000 |
2.990 |
0.000 |
z |
0.000 |
0.000 |
3.616 |
<r2> (average value of r
2) Å
2
<r2> |
23.983 |
(<r2>)1/2 |
4.897 |