Vibrational Frequencies calculated at B1B95/6-31G
| 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' |
2571 |
2452 |
0.00 |
|
|
|
| 2 |
A2" |
1139 |
1086 |
93.20 |
|
|
|
| 3 |
E' |
2716 |
2590 |
137.63 |
|
|
|
| 3 |
E' |
2716 |
2590 |
137.75 |
|
|
|
| 4 |
E' |
1205 |
1149 |
13.27 |
|
|
|
| 4 |
E' |
1205 |
1149 |
13.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5775.7 cm
-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 5508.3 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 B1B95/6-31G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
B |
0.073 |
|
|
|
| 2 |
H |
-0.024 |
|
|
|
| 3 |
H |
-0.024 |
|
|
|
| 4 |
H |
-0.024 |
|
|
|
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 |
0.000 |
0.000 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-9.086 |
0.000 |
0.000 |
| y |
0.000 |
-9.086 |
0.000 |
| z |
0.000 |
0.000 |
-7.013 |
|
| Traceless |
| | x | y | z |
| x |
-1.036 |
0.000 |
0.000 |
| y |
0.000 |
-1.036 |
0.000 |
| z |
0.000 |
0.000 |
2.073 |
|
| Polar |
| 3z2-r2 | 4.146 |
| x2-y2 | 0.000 |
| 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 |
2.367 |
0.000 |
0.000 |
| y |
0.000 |
2.366 |
0.000 |
| z |
0.000 |
0.000 |
1.106 |
<r2> (average value of r
2) Å
2
| <r2> |
9.518 |
| (<r2>)1/2 |
3.085 |