Vibrational Frequencies calculated at HF/CEP-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 |
3321 |
2993 |
0.17 |
|
|
|
2 |
A1 |
2906 |
2619 |
40.73 |
|
|
|
3 |
A1 |
1603 |
1445 |
75.63 |
|
|
|
4 |
A1 |
1387 |
1250 |
0.12 |
|
|
|
5 |
B1 |
901 |
812 |
168.05 |
|
|
|
6 |
B1 |
746 |
673 |
4.10 |
|
|
|
7 |
B2 |
3410 |
3074 |
9.52 |
|
|
|
8 |
B2 |
1009 |
910 |
69.06 |
|
|
|
9 |
B2 |
535 |
483 |
1.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7909.1 cm
-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 7129.3 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 HF/CEP-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.181 |
|
|
|
2 |
B |
-0.321 |
|
|
|
3 |
H |
0.180 |
|
|
|
4 |
H |
0.180 |
|
|
|
5 |
H |
0.142 |
|
|
|
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 |
-0.887 |
0.887 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.631 |
0.000 |
0.000 |
y |
0.000 |
-11.504 |
0.000 |
z |
0.000 |
0.000 |
-11.130 |
|
Traceless |
| x | y | z |
x |
-5.313 |
0.000 |
0.000 |
y |
0.000 |
2.376 |
0.000 |
z |
0.000 |
0.000 |
2.938 |
|
Polar |
3z2-r2 | 5.875 |
x2-y2 | -5.126 |
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 |
2.717 |
0.000 |
0.000 |
y |
0.000 |
2.248 |
0.000 |
z |
0.000 |
0.000 |
5.416 |
<r2> (average value of r
2) Å
2
<r2> |
19.940 |
(<r2>)1/2 |
4.465 |