Vibrational Frequencies calculated at BLYP/6-311G**
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 |
3050 |
3039 |
12.02 |
|
|
|
2 |
A |
2972 |
2960 |
19.30 |
|
|
|
3 |
A |
2286 |
2277 |
81.84 |
|
|
|
4 |
A |
1444 |
1438 |
5.19 |
|
|
|
5 |
A |
1302 |
1297 |
0.64 |
|
|
|
6 |
A |
1088 |
1084 |
19.76 |
|
|
|
7 |
A |
977 |
973 |
58.98 |
|
|
|
8 |
A |
725 |
722 |
0.64 |
|
|
|
9 |
A |
630 |
628 |
8.53 |
|
|
|
10 |
A |
3039 |
3027 |
12.41 |
|
|
|
11 |
A |
2293 |
2284 |
98.46 |
|
|
|
12 |
A |
1447 |
1441 |
7.24 |
|
|
|
13 |
A |
1011 |
1007 |
19.20 |
|
|
|
14 |
A |
689 |
686 |
0.57 |
|
|
|
15 |
A |
227 |
226 |
2.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11590.0 cm
-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 11544.8 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 BLYP/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.533 |
|
|
|
2 |
P |
0.165 |
|
|
|
3 |
H |
0.139 |
|
|
|
4 |
H |
0.135 |
|
|
|
5 |
H |
0.135 |
|
|
|
6 |
H |
-0.020 |
|
|
|
7 |
H |
-0.020 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.603 |
1.013 |
0.000 |
1.179 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.306 |
1.430 |
0.000 |
y |
1.430 |
-23.044 |
0.000 |
z |
0.000 |
0.000 |
-21.640 |
|
Traceless |
| x | y | z |
x |
-0.964 |
1.430 |
0.000 |
y |
1.430 |
-0.571 |
0.000 |
z |
0.000 |
0.000 |
1.535 |
|
Polar |
3z2-r2 | 3.069 |
x2-y2 | -0.262 |
xy | 1.430 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.128 |
0.312 |
0.000 |
y |
0.312 |
6.255 |
0.000 |
z |
0.000 |
0.000 |
5.322 |
<r2> (average value of r
2) Å
2
<r2> |
46.122 |
(<r2>)1/2 |
6.791 |