Vibrational Frequencies calculated at B1B95/3-21G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A |
3638 |
3474 |
0.36 |
|
|
|
2 |
A |
1402 |
1339 |
235.76 |
|
|
|
3 |
A |
969 |
925 |
151.49 |
|
|
|
4 |
A |
885 |
845 |
46.76 |
|
|
|
5 |
A |
478 |
457 |
48.21 |
|
|
|
6 |
A |
298 |
285 |
186.61 |
|
|
|
7 |
E |
3637 |
3473 |
112.94 |
|
|
|
7 |
E |
3637 |
3473 |
112.91 |
|
|
|
8 |
E |
1091 |
1042 |
124.25 |
|
|
|
8 |
E |
1091 |
1042 |
124.27 |
|
|
|
9 |
E |
902 |
862 |
318.02 |
|
|
|
9 |
E |
902 |
862 |
317.92 |
|
|
|
10 |
E |
458 |
438 |
100.58 |
|
|
|
10 |
E |
458 |
438 |
100.57 |
|
|
|
11 |
E |
379 |
362 |
24.16 |
|
|
|
11 |
E |
379 |
362 |
24.16 |
|
|
|
12 |
E |
147 |
141 |
99.43 |
|
|
|
12 |
E |
147 |
141 |
99.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10449.1 cm
-1
Scaled (by 0.9549) Zero Point Vibrational Energy (zpe) 9977.8 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 B1B95/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
1.138 |
|
|
|
2 |
O |
-0.511 |
|
|
|
3 |
O |
-0.614 |
|
|
|
4 |
O |
-0.614 |
|
|
|
5 |
O |
-0.614 |
|
|
|
6 |
H |
0.406 |
|
|
|
7 |
H |
0.406 |
|
|
|
8 |
H |
0.406 |
|
|
|
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 |
-0.271 |
0.271 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.372 |
0.000 |
0.000 |
y |
0.000 |
-26.372 |
0.000 |
z |
0.000 |
0.000 |
-43.439 |
|
Traceless |
| x | y | z |
x |
8.533 |
0.000 |
0.000 |
y |
0.000 |
8.533 |
0.000 |
z |
0.000 |
0.000 |
-17.067 |
|
Polar |
3z2-r2 | -34.134 |
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 |
3.682 |
0.000 |
-0.000 |
y |
0.000 |
3.683 |
0.000 |
z |
-0.000 |
0.000 |
3.179 |
<r2> (average value of r
2) Å
2
<r2> |
111.727 |
(<r2>)1/2 |
10.570 |