Vibrational Frequencies calculated at PBE1PBE/aug-cc-pCVTZ
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 |
2471 |
2471 |
32.80 |
|
|
|
2 |
A1 |
2456 |
2456 |
32.59 |
|
|
|
3 |
A1 |
1085 |
1085 |
5.45 |
|
|
|
4 |
A1 |
1012 |
1012 |
176.79 |
|
|
|
5 |
A1 |
568 |
568 |
6.76 |
|
|
|
6 |
A2 |
246 |
246 |
0.00 |
|
|
|
7 |
E |
2540 |
2540 |
109.74 |
|
|
|
7 |
E |
2540 |
2540 |
109.75 |
|
|
|
8 |
E |
2481 |
2481 |
4.85 |
|
|
|
8 |
E |
2481 |
2481 |
4.85 |
|
|
|
9 |
E |
1141 |
1141 |
6.56 |
|
|
|
9 |
E |
1141 |
1141 |
6.56 |
|
|
|
10 |
E |
1124 |
1124 |
1.21 |
|
|
|
10 |
E |
1124 |
1124 |
1.21 |
|
|
|
11 |
E |
829 |
829 |
4.79 |
|
|
|
11 |
E |
829 |
829 |
4.79 |
|
|
|
12 |
E |
380 |
380 |
0.04 |
|
|
|
12 |
E |
380 |
380 |
0.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12414.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12414.2 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/aug-cc-pCVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
0.427 |
|
|
|
2 |
P |
0.048 |
|
|
|
3 |
H |
-0.199 |
|
|
|
4 |
H |
-0.199 |
|
|
|
5 |
H |
-0.199 |
|
|
|
6 |
H |
0.040 |
|
|
|
7 |
H |
0.040 |
|
|
|
8 |
H |
0.040 |
|
|
|
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 |
3.953 |
3.953 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.250 |
0.000 |
0.000 |
y |
0.000 |
-23.250 |
0.000 |
z |
0.000 |
0.000 |
-26.845 |
|
Traceless |
| x | y | z |
x |
1.798 |
0.000 |
0.000 |
y |
0.000 |
1.798 |
0.000 |
z |
0.000 |
0.000 |
-3.595 |
|
Polar |
3z2-r2 | -7.190 |
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 |
6.351 |
0.000 |
0.000 |
y |
0.000 |
6.351 |
0.000 |
z |
0.000 |
0.000 |
8.665 |
<r2> (average value of r
2) Å
2
<r2> |
50.450 |
(<r2>)1/2 |
7.103 |