Vibrational Frequencies calculated at TPSSh/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 |
A1 |
3575 |
3444 |
9.55 |
115.95 |
0.14 |
0.24 |
2 |
A1 |
2572 |
2477 |
99.08 |
117.63 |
0.12 |
0.22 |
3 |
A1 |
1697 |
1635 |
69.99 |
4.47 |
0.73 |
0.85 |
4 |
A1 |
1355 |
1305 |
54.77 |
5.59 |
0.02 |
0.03 |
5 |
A1 |
1156 |
1113 |
0.10 |
14.12 |
0.50 |
0.67 |
6 |
A2 |
880 |
848 |
0.00 |
1.77 |
0.75 |
0.86 |
7 |
B1 |
1004 |
967 |
28.85 |
1.42 |
0.75 |
0.86 |
8 |
B1 |
614 |
591 |
232.34 |
0.01 |
0.75 |
0.86 |
9 |
B2 |
3668 |
3533 |
11.45 |
69.70 |
0.75 |
0.86 |
10 |
B2 |
2648 |
2551 |
180.12 |
46.93 |
0.75 |
0.86 |
11 |
B2 |
1152 |
1109 |
41.03 |
0.93 |
0.75 |
0.86 |
12 |
B2 |
745 |
717 |
0.05 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10532.4 cm
-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 10144.8 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/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.055 |
|
|
|
2 |
N |
-0.753 |
|
|
|
3 |
H |
0.012 |
|
|
|
4 |
H |
0.012 |
|
|
|
5 |
H |
0.337 |
|
|
|
6 |
H |
0.337 |
|
|
|
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 |
2.144 |
2.144 |
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 |
2.053 |
0.000 |
0.000 |
y |
0.000 |
3.387 |
0.000 |
z |
0.000 |
0.000 |
4.221 |
<r2> (average value of r
2) Å
2
<r2> |
24.224 |
(<r2>)1/2 |
4.922 |