Vibrational Frequencies calculated at PBE1PBE/aug-cc-pVDZ
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 |
3167 |
3045 |
14.41 |
|
|
|
2 |
A1 |
2830 |
2722 |
17.70 |
|
|
|
3 |
A1 |
1512 |
1454 |
58.16 |
|
|
|
4 |
A1 |
1254 |
1206 |
9.60 |
|
|
|
5 |
B1 |
728 |
700 |
83.43 |
|
|
|
6 |
B1 |
639 |
615 |
2.42 |
|
|
|
7 |
B2 |
3246 |
3121 |
2.48 |
|
|
|
8 |
B2 |
902 |
867 |
34.14 |
|
|
|
9 |
B2 |
400 |
384 |
1.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7339.0 cm
-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 7057.2 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 PBE1PBE/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.518 |
|
|
|
2 |
B |
-0.393 |
|
|
|
3 |
H |
-0.290 |
|
|
|
4 |
H |
-0.290 |
|
|
|
5 |
H |
0.455 |
|
|
|
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 |
-0.611 |
0.611 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.363 |
0.000 |
0.000 |
y |
0.000 |
-11.750 |
0.000 |
z |
0.000 |
0.000 |
-11.566 |
|
Traceless |
| x | y | z |
x |
-4.704 |
0.000 |
0.000 |
y |
0.000 |
2.214 |
0.000 |
z |
0.000 |
0.000 |
2.490 |
|
Polar |
3z2-r2 | 4.980 |
x2-y2 | -4.613 |
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 |
4.249 |
0.000 |
0.000 |
y |
0.000 |
3.638 |
0.000 |
z |
0.000 |
0.000 |
5.952 |
<r2> (average value of r
2) Å
2
<r2> |
21.852 |
(<r2>)1/2 |
4.675 |