Vibrational Frequencies calculated at B97D3/daug-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 |
2369 |
2369 |
1.01 |
288.03 |
0.00 |
0.00 |
2 |
A1 |
2114 |
2114 |
465.43 |
61.33 |
0.29 |
0.45 |
3 |
A1 |
1035 |
1035 |
0.73 |
16.46 |
0.37 |
0.54 |
4 |
A1 |
746 |
746 |
22.91 |
16.32 |
0.11 |
0.20 |
5 |
E |
2442 |
2442 |
42.68 |
118.04 |
0.75 |
0.86 |
5 |
E |
2442 |
2442 |
42.68 |
117.96 |
0.75 |
0.86 |
6 |
E |
1062 |
1062 |
0.01 |
10.81 |
0.75 |
0.86 |
6 |
E |
1062 |
1062 |
0.01 |
10.82 |
0.75 |
0.86 |
7 |
E |
783 |
783 |
2.78 |
0.30 |
0.75 |
0.86 |
7 |
E |
783 |
783 |
2.78 |
0.30 |
0.75 |
0.86 |
8 |
E |
283 |
283 |
3.36 |
0.43 |
0.75 |
0.86 |
8 |
E |
283 |
283 |
3.36 |
0.43 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7701.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7701.6 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 B97D3/daug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-2.127 |
|
|
|
2 |
C |
0.734 |
|
|
|
3 |
O |
-0.452 |
|
|
|
4 |
H |
0.615 |
|
|
|
5 |
H |
0.615 |
|
|
|
6 |
H |
0.615 |
|
|
|
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 |
1.159 |
1.159 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.983 |
0.000 |
0.000 |
y |
0.000 |
-18.983 |
0.000 |
z |
0.000 |
0.000 |
-22.171 |
|
Traceless |
| x | y | z |
x |
1.594 |
0.000 |
0.000 |
y |
0.000 |
1.594 |
0.000 |
z |
0.000 |
0.000 |
-3.188 |
|
Polar |
3z2-r2 | -6.377 |
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 |
4.377 |
0.000 |
0.000 |
y |
0.000 |
4.378 |
0.000 |
z |
0.000 |
0.000 |
7.213 |
<r2> (average value of r
2) Å
2
<r2> |
48.403 |
(<r2>)1/2 |
6.957 |