Vibrational Frequencies calculated at B3PW91/3-21G
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 |
2263 |
2176 |
62.71 |
|
|
|
2 |
A |
2252 |
2165 |
66.71 |
|
|
|
3 |
A |
1160 |
1115 |
19.50 |
|
|
|
4 |
A |
887 |
852 |
0.04 |
|
|
|
5 |
A |
677 |
651 |
10.62 |
|
|
|
6 |
A |
382 |
367 |
0.81 |
|
|
|
7 |
A |
125 |
120 |
11.08 |
|
|
|
8 |
B |
2272 |
2184 |
122.76 |
|
|
|
9 |
B |
2234 |
2147 |
13.49 |
|
|
|
10 |
B |
1157 |
1112 |
34.08 |
|
|
|
11 |
B |
816 |
784 |
30.50 |
|
|
|
12 |
B |
665 |
640 |
12.66 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7445.4 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 7156.5 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 B3PW91/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
-0.069 |
|
|
|
2 |
P |
-0.069 |
|
|
|
3 |
H |
0.029 |
|
|
|
4 |
H |
0.040 |
|
|
|
5 |
H |
0.029 |
|
|
|
6 |
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 |
1.807 |
1.807 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.503 |
2.908 |
0.000 |
y |
2.908 |
-31.944 |
0.000 |
z |
0.000 |
0.000 |
-30.374 |
|
Traceless |
| x | y | z |
x |
1.656 |
2.908 |
0.000 |
y |
2.908 |
-2.006 |
0.000 |
z |
0.000 |
0.000 |
0.349 |
|
Polar |
3z2-r2 | 0.698 |
x2-y2 | 2.441 |
xy | 2.908 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
76.476 |
(<r2>)1/2 |
8.745 |