Vibrational Frequencies calculated at HF/aug-cc-pVQZ
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 |
2536 |
2304 |
38.32 |
273.06 |
0.01 |
0.02 |
2 |
A1 |
1100 |
999 |
31.63 |
2.73 |
0.00 |
0.00 |
3 |
E |
2533 |
2301 |
84.01 |
107.88 |
0.75 |
0.86 |
3 |
E |
2533 |
2301 |
84.01 |
107.88 |
0.75 |
0.86 |
4 |
E |
1234 |
1121 |
19.72 |
4.70 |
0.75 |
0.86 |
4 |
E |
1234 |
1121 |
19.72 |
4.70 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5585.1 cm
-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 5074.1 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 HF/aug-cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
0.160 |
|
|
|
2 |
H |
-0.053 |
|
|
|
3 |
H |
-0.053 |
|
|
|
4 |
H |
-0.053 |
|
|
|
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 |
-0.750 |
0.750 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.752 |
0.000 |
0.000 |
y |
0.000 |
-14.752 |
0.000 |
z |
0.000 |
0.000 |
-17.445 |
|
Traceless |
| x | y | z |
x |
1.346 |
0.000 |
0.000 |
y |
0.000 |
1.346 |
0.000 |
z |
0.000 |
0.000 |
-2.693 |
|
Polar |
3z2-r2 | -5.386 |
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 |
4.322 |
0.000 |
0.000 |
y |
0.000 |
4.322 |
0.000 |
z |
0.000 |
0.000 |
4.487 |
<r2> (average value of r
2) Å
2
<r2> |
15.434 |
(<r2>)1/2 |
3.929 |