Vibrational Frequencies calculated at PBEPBE/6-31G(2df,p)
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' |
3170 |
3138 |
0.78 |
|
|
|
2 |
A' |
3075 |
3044 |
3.76 |
|
|
|
3 |
A' |
2268 |
2245 |
85.18 |
|
|
|
4 |
A' |
1394 |
1380 |
0.25 |
|
|
|
5 |
A' |
998 |
988 |
21.40 |
|
|
|
6 |
A' |
979 |
969 |
3.34 |
|
|
|
7 |
A' |
715 |
707 |
0.16 |
|
|
|
8 |
A" |
882 |
873 |
29.09 |
|
|
|
9 |
A" |
832 |
823 |
27.97 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7156.3 cm
-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 7082.6 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 PBEPBE/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.271 |
|
|
|
2 |
P |
-0.109 |
|
|
|
3 |
H |
0.155 |
|
|
|
4 |
H |
0.153 |
|
|
|
5 |
H |
0.073 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.528 |
1.036 |
0.000 |
1.163 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.388 |
1.024 |
0.000 |
y |
1.024 |
-19.085 |
0.000 |
z |
0.000 |
0.000 |
-21.366 |
|
Traceless |
| x | y | z |
x |
0.837 |
1.024 |
0.000 |
y |
1.024 |
1.292 |
0.000 |
z |
0.000 |
0.000 |
-2.129 |
|
Polar |
3z2-r2 | -4.258 |
x2-y2 | -0.304 |
xy | 1.024 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.711 |
0.282 |
0.000 |
y |
0.282 |
6.761 |
0.000 |
z |
0.000 |
0.000 |
3.477 |
<r2> (average value of r
2) Å
2
<r2> |
34.639 |
(<r2>)1/2 |
5.885 |