Vibrational Frequencies calculated at ROHF/6-311G*
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 |
2696 |
2307 |
63.65 |
|
|
|
2 |
A1 |
2154 |
1843 |
138.82 |
|
|
|
3 |
A1 |
1372 |
1174 |
44.84 |
|
|
|
4 |
A1 |
980 |
838 |
1.93 |
|
|
|
5 |
A2 |
926 |
792 |
0.00 |
|
|
|
6 |
B1 |
2801 |
2396 |
138.70 |
|
|
|
7 |
B1 |
1123 |
960 |
3.30 |
|
|
|
8 |
B2 |
2011 |
1721 |
1.30 |
|
|
|
9 |
B2 |
855 |
732 |
3.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7458.4 cm
-1
Scaled (by 0.8556) Zero Point Vibrational Energy (zpe) 6381.4 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/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.415 |
|
|
|
2 |
H |
0.134 |
|
|
|
3 |
H |
0.134 |
|
|
|
4 |
H |
0.074 |
|
|
|
5 |
H |
0.074 |
|
|
|
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 |
-1.201 |
1.201 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.611 |
0.000 |
0.000 |
y |
0.000 |
-9.908 |
0.000 |
z |
0.000 |
0.000 |
-8.745 |
|
Traceless |
| x | y | z |
x |
-1.285 |
0.000 |
0.000 |
y |
0.000 |
-0.230 |
0.000 |
z |
0.000 |
0.000 |
1.514 |
|
Polar |
3z2-r2 | 3.028 |
x2-y2 | -0.703 |
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> |
12.037 |
(<r2>)1/2 |
3.469 |