Vibrational Frequencies calculated at mPW1PW91/cc-pVTZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σg |
2148 |
2060 |
0.00 |
|
|
|
2 |
Σg |
614 |
589 |
0.00 |
|
|
|
3 |
Σu |
1978 |
1898 |
162.82 |
|
|
|
4 |
Πg |
496 |
476 |
0.00 |
|
|
|
4 |
Πg |
496 |
476 |
0.00 |
|
|
|
5 |
Πu |
215 |
206 |
58.23 |
|
|
|
5 |
Πu |
215 |
206 |
58.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3080.7 cm
-1
Scaled (by 0.9592) Zero Point Vibrational Energy (zpe) 2955.0 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 mPW1PW91/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.128 |
0.000 |
|
|
2 |
B |
0.128 |
0.000 |
|
|
3 |
O |
-0.128 |
0.000 |
|
|
4 |
O |
-0.128 |
0.000 |
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.807 |
0.000 |
0.000 |
y |
0.000 |
-19.807 |
0.000 |
z |
0.000 |
0.000 |
-33.147 |
|
Traceless |
| x | y | z |
x |
6.670 |
0.000 |
0.000 |
y |
0.000 |
6.670 |
0.000 |
z |
0.000 |
0.000 |
-13.340 |
|
Polar |
3z2-r2 | -26.680 |
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 |
2.972 |
0.000 |
0.000 |
y |
0.000 |
2.972 |
0.000 |
z |
0.000 |
0.000 |
6.198 |
<r2> (average value of r
2) Å
2
<r2> |
86.910 |
(<r2>)1/2 |
9.323 |