Vibrational Frequencies calculated at B3LYPultrafine/aug-cc-pV(T+d)Z
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 |
2388 |
2388 |
33.88 |
|
|
|
2 |
A1 |
1018 |
1018 |
20.83 |
|
|
|
3 |
E |
2395 |
2395 |
57.58 |
|
|
|
3 |
E |
2395 |
2395 |
57.59 |
|
|
|
4 |
E |
1140 |
1140 |
12.00 |
|
|
|
4 |
E |
1140 |
1140 |
11.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5237.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5237.7 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 B3LYPultrafine/aug-cc-pV(T+d)Z
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
0.003 |
|
|
|
2 |
H |
-0.001 |
|
|
|
3 |
H |
-0.001 |
|
|
|
4 |
H |
-0.001 |
|
|
|
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 |
-0.572 |
0.572 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.858 |
0.000 |
0.000 |
y |
0.000 |
-14.858 |
0.000 |
z |
0.000 |
0.000 |
-17.095 |
|
Traceless |
| x | y | z |
x |
1.118 |
0.000 |
0.000 |
y |
0.000 |
1.118 |
0.000 |
z |
0.000 |
0.000 |
-2.237 |
|
Polar |
3z2-r2 | -4.474 |
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 |
4.517 |
0.000 |
0.000 |
y |
0.000 |
4.517 |
0.000 |
z |
0.000 |
0.000 |
4.784 |
<r2> (average value of r
2) Å
2
<r2> |
15.483 |
(<r2>)1/2 |
3.935 |