Vibrational Frequencies calculated at PBE1PBE/6-311G*
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' |
3842 |
3682 |
105.39 |
|
|
|
2 |
A' |
3173 |
3041 |
4.95 |
|
|
|
3 |
A' |
1828 |
1752 |
361.38 |
|
|
|
4 |
A' |
1368 |
1311 |
5.95 |
|
|
|
5 |
A' |
1023 |
981 |
186.36 |
|
|
|
6 |
A' |
953 |
913 |
6.37 |
|
|
|
7 |
A' |
633 |
607 |
104.72 |
|
|
|
8 |
A' |
368 |
353 |
18.51 |
|
|
|
9 |
A" |
3250 |
3115 |
0.00 |
|
|
|
10 |
A" |
797 |
764 |
59.14 |
|
|
|
11 |
A" |
628 |
602 |
99.33 |
|
|
|
12 |
A" |
332 |
318 |
0.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9097.2 cm
-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 8719.6 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 PBE1PBE/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.854 |
|
|
|
2 |
B |
0.454 |
|
|
|
3 |
O |
-0.484 |
|
|
|
4 |
H |
0.225 |
|
|
|
5 |
H |
0.225 |
|
|
|
6 |
H |
0.435 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.734 |
-1.758 |
0.000 |
2.469 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.079 |
3.350 |
0.000 |
y |
3.350 |
-16.553 |
0.000 |
z |
0.000 |
0.000 |
-16.834 |
|
Traceless |
| x | y | z |
x |
-2.386 |
3.350 |
0.000 |
y |
3.350 |
1.404 |
0.000 |
z |
0.000 |
0.000 |
0.982 |
|
Polar |
3z2-r2 | 1.964 |
x2-y2 | -2.526 |
xy | 3.350 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.992 |
0.182 |
0.000 |
y |
0.182 |
6.074 |
0.000 |
z |
0.000 |
0.000 |
2.824 |
<r2> (average value of r
2) Å
2
<r2> |
49.317 |
(<r2>)1/2 |
7.023 |