Vibrational Frequencies calculated at TPSSh/aug-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 |
2462 |
2382 |
0.84 |
277.68 |
0.00 |
0.00 |
2 |
A1 |
2167 |
2096 |
467.35 |
67.28 |
0.29 |
0.45 |
3 |
A1 |
1081 |
1046 |
3.46 |
17.81 |
0.35 |
0.51 |
4 |
A1 |
749 |
724 |
25.37 |
10.10 |
0.10 |
0.18 |
5 |
E |
2534 |
2451 |
46.98 |
108.64 |
0.75 |
0.86 |
5 |
E |
2534 |
2451 |
46.98 |
108.76 |
0.75 |
0.86 |
6 |
E |
1113 |
1076 |
0.00 |
10.71 |
0.75 |
0.86 |
6 |
E |
1113 |
1076 |
0.00 |
10.71 |
0.75 |
0.86 |
7 |
E |
814 |
787 |
2.24 |
0.51 |
0.75 |
0.86 |
7 |
E |
814 |
787 |
2.24 |
0.51 |
0.75 |
0.86 |
8 |
E |
297 |
287 |
4.90 |
0.42 |
0.75 |
0.86 |
8 |
E |
297 |
287 |
4.90 |
0.41 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7986.6 cm
-1
Scaled (by 0.9673) Zero Point Vibrational Energy (zpe) 7725.5 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 TPSSh/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-1.166 |
|
|
|
2 |
C |
0.318 |
|
|
|
3 |
O |
-0.232 |
|
|
|
4 |
H |
0.360 |
|
|
|
5 |
H |
0.360 |
|
|
|
6 |
H |
0.360 |
|
|
|
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
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.179 |
0.000 |
0.000 |
y |
0.000 |
4.179 |
0.000 |
z |
0.000 |
0.000 |
6.905 |
<r2> (average value of r
2) Å
2
<r2> |
48.268 |
(<r2>)1/2 |
6.948 |