Vibrational Frequencies calculated at B3LYP/CEP-121G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σ |
2810 |
2738 |
17.11 |
77.80 |
0.19 |
0.32 |
2 |
Σ |
1097 |
1069 |
47.49 |
60.08 |
0.20 |
0.34 |
3 |
Π |
695 |
677 |
2.11 |
3.36 |
0.75 |
0.86 |
3 |
Π |
695 |
677 |
2.11 |
3.36 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2648.6 cm
-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 2581.1 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 B3LYP/CEP-121G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.276 |
|
|
|
2 |
H |
0.168 |
|
|
|
3 |
S |
0.108 |
|
|
|
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 |
-1.894 |
1.894 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.080 |
0.000 |
0.000 |
y |
0.000 |
-19.080 |
0.000 |
z |
0.000 |
0.000 |
-16.149 |
|
Traceless |
| x | y | z |
x |
-1.465 |
0.000 |
0.000 |
y |
0.000 |
-1.465 |
0.000 |
z |
0.000 |
0.000 |
2.931 |
|
Polar |
3z2-r2 | 5.861 |
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 |
2.392 |
0.000 |
0.000 |
y |
0.000 |
2.392 |
0.000 |
z |
0.000 |
0.000 |
6.718 |
<r2> (average value of r
2) Å
2
<r2> |
22.233 |
(<r2>)1/2 |
4.715 |