Vibrational Frequencies calculated at ROHF/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 |
2586 |
2226 |
24.90 |
|
|
|
2 |
A1 |
1962 |
1689 |
25.01 |
|
|
|
3 |
A1 |
1071 |
922 |
15.17 |
|
|
|
4 |
A1 |
1018 |
877 |
26.42 |
|
|
|
5 |
A2 |
1298 |
1117 |
0.00 |
|
|
|
6 |
B1 |
2600 |
2238 |
61.09 |
|
|
|
7 |
B1 |
914 |
787 |
32.42 |
|
|
|
8 |
B2 |
1556 |
1339 |
729.63 |
|
|
|
9 |
B2 |
1200 |
1033 |
311.97 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7102.4 cm
-1
Scaled (by 0.8607) Zero Point Vibrational Energy (zpe) 6113.0 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 ROHF/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
0.173 |
|
|
|
2 |
H |
-0.084 |
|
|
|
3 |
H |
-0.084 |
|
|
|
4 |
H |
-0.002 |
|
|
|
5 |
H |
-0.002 |
|
|
|
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 |
-0.471 |
0.471 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.468 |
0.000 |
-0.000 |
y |
0.000 |
-19.055 |
0.000 |
z |
-0.000 |
0.000 |
-16.793 |
|
Traceless |
| x | y | z |
x |
2.456 |
0.000 |
-0.000 |
y |
0.000 |
-2.925 |
0.000 |
z |
-0.000 |
0.000 |
0.469 |
|
Polar |
3z2-r2 | 0.938 |
x2-y2 | 3.587 |
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 |
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> |
19.132 |
(<r2>)1/2 |
4.374 |