Vibrational Frequencies calculated at wB97X-D/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 |
A1 |
2446 |
2318 |
25.77 |
166.41 |
0.00 |
0.01 |
2 |
A1 |
1067 |
1011 |
22.81 |
49.90 |
0.62 |
0.77 |
3 |
E |
2449 |
2321 |
70.20 |
116.77 |
0.75 |
0.86 |
3 |
E |
2449 |
2321 |
70.21 |
116.80 |
0.75 |
0.86 |
4 |
E |
1206 |
1143 |
12.93 |
63.91 |
0.75 |
0.86 |
4 |
E |
1206 |
1143 |
12.92 |
63.97 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5411.4 cm
-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 5129.0 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 wB97X-D/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
-0.179 |
|
|
|
2 |
H |
0.060 |
|
|
|
3 |
H |
0.060 |
|
|
|
4 |
H |
0.060 |
|
|
|
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 |
-1.045 |
1.045 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.648 |
0.000 |
0.000 |
y |
0.000 |
-14.648 |
0.000 |
z |
0.000 |
0.000 |
-17.001 |
|
Traceless |
| x | y | z |
x |
1.176 |
0.000 |
0.000 |
y |
0.000 |
1.176 |
0.000 |
z |
0.000 |
0.000 |
-2.353 |
|
Polar |
3z2-r2 | -4.706 |
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 |
3.156 |
0.000 |
0.000 |
y |
0.000 |
3.156 |
0.000 |
z |
0.000 |
0.000 |
2.510 |
<r2> (average value of r
2) Å
2
<r2> |
15.377 |
(<r2>)1/2 |
3.921 |