Vibrational Frequencies calculated at ROHF/aug-cc-pVQZ
| 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 |
2716 |
2716 |
51.66 |
|
|
|
| 2 |
A1 |
2175 |
2175 |
140.54 |
|
|
|
| 3 |
A1 |
1437 |
1437 |
61.55 |
|
|
|
| 4 |
A1 |
1014 |
1014 |
3.91 |
|
|
|
| 5 |
A2 |
962 |
962 |
0.00 |
|
|
|
| 6 |
B1 |
2827 |
2827 |
114.57 |
|
|
|
| 7 |
B1 |
1118 |
1118 |
2.68 |
|
|
|
| 8 |
B2 |
2103 |
2103 |
1.26 |
|
|
|
| 9 |
B2 |
805 |
805 |
0.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7578.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7578.3 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 ROHF/aug-cc-pVQZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
B |
0.188 |
|
|
|
| 2 |
H |
0.042 |
|
|
|
| 3 |
H |
0.042 |
|
|
|
| 4 |
H |
-0.136 |
|
|
|
| 5 |
H |
-0.136 |
|
|
|
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 |
-1.295 |
1.295 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-10.493 |
0.000 |
0.000 |
| y |
0.000 |
-10.058 |
0.000 |
| z |
0.000 |
0.000 |
-8.455 |
|
| Traceless |
| | x | y | z |
| x |
-1.236 |
0.000 |
0.000 |
| y |
0.000 |
-0.584 |
0.000 |
| z |
0.000 |
0.000 |
1.820 |
|
| Polar |
| 3z2-r2 | 3.641 |
| x2-y2 | -0.434 |
| 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 |
0.000 |
0.000 |
0.000 |
| y |
0.000 |
0.000 |
0.000 |
| z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
| <r2> |
11.936 |
| (<r2>)1/2 |
3.455 |