Vibrational Frequencies calculated at B3LYP/LANL2DZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3765 |
3619 |
106.81 |
|
|
|
2 |
A' |
3176 |
3053 |
6.41 |
|
|
|
3 |
A' |
1822 |
1751 |
350.08 |
|
|
|
4 |
A' |
1391 |
1337 |
14.15 |
|
|
|
5 |
A' |
938 |
902 |
11.49 |
|
|
|
6 |
A' |
887 |
853 |
295.11 |
|
|
|
7 |
A' |
752 |
723 |
155.76 |
|
|
|
8 |
A' |
385 |
370 |
23.58 |
|
|
|
9 |
A" |
3266 |
3139 |
1.64 |
|
|
|
10 |
A" |
847 |
814 |
71.75 |
|
|
|
11 |
A" |
616 |
592 |
146.32 |
|
|
|
12 |
A" |
360 |
346 |
0.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9102.1 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 8749.0 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/LANL2DZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.560 |
|
|
|
2 |
B |
0.200 |
|
|
|
3 |
O |
-0.457 |
|
|
|
4 |
H |
0.200 |
|
|
|
5 |
H |
0.200 |
|
|
|
6 |
H |
0.416 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.878 |
-1.637 |
0.000 |
2.491 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.679 |
3.799 |
0.000 |
y |
3.799 |
-15.731 |
0.000 |
z |
0.000 |
0.000 |
-16.908 |
|
Traceless |
| x | y | z |
x |
-3.360 |
3.799 |
0.000 |
y |
3.799 |
2.563 |
0.000 |
z |
0.000 |
0.000 |
0.797 |
|
Polar |
3z2-r2 | 1.594 |
x2-y2 | -3.949 |
xy | 3.799 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.766 |
0.244 |
0.000 |
y |
0.244 |
6.260 |
0.000 |
z |
0.000 |
0.000 |
2.444 |
<r2> (average value of r
2) Å
2
<r2> |
50.480 |
(<r2>)1/2 |
7.105 |