Vibrational Frequencies calculated at TPSSh/Def2TZVPP
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 |
2483 |
2483 |
35.23 |
|
|
|
2 |
A1 |
2461 |
2461 |
38.71 |
|
|
|
3 |
A1 |
1104 |
1104 |
5.11 |
|
|
|
4 |
A1 |
1031 |
1031 |
208.03 |
|
|
|
5 |
A1 |
534 |
534 |
3.64 |
|
|
|
6 |
A2 |
241 |
241 |
0.00 |
|
|
|
7 |
E |
2538 |
2538 |
129.22 |
|
|
|
7 |
E |
2538 |
2538 |
129.23 |
|
|
|
8 |
E |
2489 |
2489 |
4.28 |
|
|
|
8 |
E |
2489 |
2489 |
4.29 |
|
|
|
9 |
E |
1165 |
1165 |
7.79 |
|
|
|
9 |
E |
1165 |
1165 |
7.79 |
|
|
|
10 |
E |
1142 |
1142 |
2.70 |
|
|
|
10 |
E |
1142 |
1142 |
2.71 |
|
|
|
11 |
E |
839 |
839 |
3.66 |
|
|
|
11 |
E |
839 |
839 |
3.66 |
|
|
|
12 |
E |
374 |
374 |
0.11 |
|
|
|
12 |
E |
374 |
374 |
0.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12472.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12472.9 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/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.233 |
|
|
|
2 |
P |
0.250 |
|
|
|
3 |
H |
-0.032 |
|
|
|
4 |
H |
-0.032 |
|
|
|
5 |
H |
-0.032 |
|
|
|
6 |
H |
0.026 |
|
|
|
7 |
H |
0.026 |
|
|
|
8 |
H |
0.026 |
|
|
|
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 |
3.966 |
3.966 |
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 |
5.946 |
0.000 |
0.000 |
y |
0.000 |
5.947 |
-0.000 |
z |
0.000 |
-0.000 |
8.220 |
<r2> (average value of r
2) Å
2
<r2> |
50.790 |
(<r2>)1/2 |
7.127 |