Vibrational Frequencies calculated at B3PW91/TZVP
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 |
2464 |
2376 |
0.51 |
242.71 |
0.00 |
0.00 |
2 |
A1 |
2233 |
2153 |
522.56 |
63.66 |
0.34 |
0.51 |
3 |
A1 |
1078 |
1040 |
0.23 |
14.49 |
0.65 |
0.79 |
4 |
A1 |
779 |
751 |
30.80 |
9.77 |
0.15 |
0.26 |
5 |
E |
2540 |
2449 |
34.97 |
110.54 |
0.75 |
0.86 |
5 |
E |
2540 |
2449 |
34.97 |
110.54 |
0.75 |
0.86 |
6 |
E |
1102 |
1062 |
0.17 |
16.89 |
0.75 |
0.86 |
6 |
E |
1102 |
1062 |
0.17 |
16.89 |
0.75 |
0.86 |
7 |
E |
811 |
782 |
5.80 |
0.34 |
0.75 |
0.86 |
7 |
E |
811 |
782 |
5.80 |
0.34 |
0.75 |
0.86 |
8 |
E |
301 |
290 |
5.30 |
0.21 |
0.75 |
0.86 |
8 |
E |
301 |
290 |
5.30 |
0.21 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8029.8 cm
-1
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 7743.2 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 B3PW91/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.347 |
|
|
|
2 |
C |
0.397 |
|
|
|
3 |
O |
-0.123 |
|
|
|
4 |
H |
0.024 |
|
|
|
5 |
H |
0.024 |
|
|
|
6 |
H |
0.024 |
|
|
|
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 |
1.338 |
1.338 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.693 |
0.000 |
0.000 |
y |
0.000 |
-18.693 |
0.000 |
z |
0.000 |
0.000 |
-22.579 |
|
Traceless |
| x | y | z |
x |
1.943 |
0.000 |
0.000 |
y |
0.000 |
1.943 |
0.000 |
z |
0.000 |
0.000 |
-3.886 |
|
Polar |
3z2-r2 | -7.773 |
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 |
3.679 |
0.000 |
0.000 |
y |
0.000 |
3.679 |
0.000 |
z |
0.000 |
0.000 |
6.533 |
<r2> (average value of r
2) Å
2
<r2> |
47.460 |
(<r2>)1/2 |
6.889 |