Vibrational Frequencies calculated at B2PLYP/TZVP
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' |
3257 |
3108 |
1.22 |
|
|
|
2 |
A' |
3161 |
3017 |
4.36 |
|
|
|
3 |
A' |
2377 |
2269 |
110.39 |
|
|
|
4 |
A' |
1474 |
1406 |
1.55 |
|
|
|
5 |
A' |
1049 |
1001 |
29.31 |
|
|
|
6 |
A' |
989 |
944 |
1.29 |
|
|
|
7 |
A' |
760 |
726 |
0.25 |
|
|
|
8 |
A" |
921 |
879 |
50.18 |
|
|
|
9 |
A" |
861 |
821 |
33.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7423.8 cm
-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 7085.3 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 B2PLYP/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.405 |
|
|
|
2 |
P |
0.158 |
|
|
|
3 |
H |
0.147 |
|
|
|
4 |
H |
0.142 |
|
|
|
5 |
H |
-0.041 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.516 |
0.772 |
0.000 |
0.929 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.039 |
1.032 |
0.000 |
y |
1.032 |
-19.827 |
0.000 |
z |
0.000 |
0.000 |
-21.851 |
|
Traceless |
| x | y | z |
x |
0.800 |
1.032 |
0.000 |
y |
1.032 |
1.118 |
0.000 |
z |
0.000 |
0.000 |
-1.918 |
|
Polar |
3z2-r2 | -3.837 |
x2-y2 | -0.212 |
xy | 1.032 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.877 |
0.287 |
0.000 |
y |
0.287 |
7.429 |
0.000 |
z |
0.000 |
0.000 |
3.204 |
<r2> (average value of r
2) Å
2
<r2> |
34.899 |
(<r2>)1/2 |
5.908 |