Vibrational Frequencies calculated at B2PLYP=FULLultrafine/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 |
2474 |
2371 |
21.57 |
|
|
|
2 |
A1 |
1791 |
1716 |
11.15 |
|
|
|
3 |
A1 |
1006 |
964 |
0.08 |
|
|
|
4 |
A1 |
894 |
857 |
19.58 |
|
|
|
5 |
A2 |
1170 |
1121 |
0.00 |
|
|
|
6 |
B1 |
2491 |
2387 |
43.35 |
|
|
|
7 |
B1 |
807 |
773 |
16.52 |
|
|
|
8 |
B2 |
1324 |
1269 |
461.68 |
|
|
|
9 |
B2 |
1090 |
1044 |
209.71 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6523.4 cm
-1
Scaled (by 0.9582) Zero Point Vibrational Energy (zpe) 6250.7 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 B2PLYP=FULLultrafine/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
0.087 |
|
|
|
2 |
H |
-0.057 |
|
|
|
3 |
H |
-0.057 |
|
|
|
4 |
H |
0.014 |
|
|
|
5 |
H |
0.014 |
|
|
|
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 |
-0.487 |
0.487 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.456 |
0.000 |
0.000 |
y |
0.000 |
-18.549 |
0.000 |
z |
0.000 |
0.000 |
-16.729 |
|
Traceless |
| x | y | z |
x |
2.183 |
0.000 |
0.000 |
y |
0.000 |
-2.456 |
0.000 |
z |
0.000 |
0.000 |
0.274 |
|
Polar |
3z2-r2 | 0.547 |
x2-y2 | 3.092 |
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 |
3.499 |
0.000 |
0.000 |
y |
0.000 |
6.171 |
0.000 |
z |
0.000 |
0.000 |
2.999 |
<r2> (average value of r
2) Å
2
<r2> |
19.231 |
(<r2>)1/2 |
4.385 |