Vibrational Frequencies calculated at mPW1PW91/6-31G*
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 |
3189 |
3024 |
8.52 |
|
|
|
2 |
A |
3092 |
2932 |
13.89 |
|
|
|
3 |
A |
2434 |
2308 |
91.29 |
|
|
|
4 |
A |
1511 |
1433 |
7.19 |
|
|
|
5 |
A |
1368 |
1298 |
0.74 |
|
|
|
6 |
A |
1149 |
1090 |
16.96 |
|
|
|
7 |
A |
1017 |
964 |
53.01 |
|
|
|
8 |
A |
756 |
717 |
0.95 |
|
|
|
9 |
A |
693 |
657 |
6.59 |
|
|
|
10 |
A |
3179 |
3014 |
7.47 |
|
|
|
11 |
A |
2444 |
2317 |
124.19 |
|
|
|
12 |
A |
1512 |
1434 |
9.05 |
|
|
|
13 |
A |
1058 |
1003 |
23.24 |
|
|
|
14 |
A |
713 |
676 |
0.74 |
|
|
|
15 |
A |
238 |
226 |
3.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12176.1 cm
-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 11546.6 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 mPW1PW91/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.709 |
|
|
|
2 |
P |
0.056 |
|
|
|
3 |
H |
0.204 |
|
|
|
4 |
H |
0.203 |
|
|
|
5 |
H |
0.203 |
|
|
|
6 |
H |
0.022 |
|
|
|
7 |
H |
0.022 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.788 |
1.150 |
0.000 |
1.394 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.474 |
1.646 |
0.000 |
y |
1.646 |
-22.191 |
0.000 |
z |
0.000 |
0.000 |
-20.759 |
|
Traceless |
| x | y | z |
x |
-0.999 |
1.646 |
0.000 |
y |
1.646 |
-0.574 |
0.000 |
z |
0.000 |
0.000 |
1.573 |
|
Polar |
3z2-r2 | 3.146 |
x2-y2 | -0.283 |
xy | 1.646 |
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> |
44.777 |
(<r2>)1/2 |
6.692 |