Vibrational Frequencies calculated at BLYP/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 |
3098 |
3075 |
15.95 |
|
|
|
2 |
A |
3000 |
2978 |
21.16 |
|
|
|
3 |
A |
2145 |
2129 |
140.17 |
|
|
|
4 |
A |
1488 |
1477 |
7.77 |
|
|
|
5 |
A |
1335 |
1325 |
0.37 |
|
|
|
6 |
A |
1080 |
1071 |
17.59 |
|
|
|
7 |
A |
981 |
974 |
50.57 |
|
|
|
8 |
A |
717 |
711 |
1.67 |
|
|
|
9 |
A |
602 |
597 |
2.89 |
|
|
|
10 |
A |
3093 |
3070 |
14.49 |
|
|
|
11 |
A |
2174 |
2157 |
162.76 |
|
|
|
12 |
A |
1488 |
1476 |
8.49 |
|
|
|
13 |
A |
1016 |
1008 |
19.61 |
|
|
|
14 |
A |
691 |
686 |
1.92 |
|
|
|
15 |
A |
205 |
204 |
3.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11555.8 cm
-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 11468.0 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/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.595 |
|
|
|
2 |
P |
0.159 |
|
|
|
3 |
H |
0.156 |
|
|
|
4 |
H |
0.158 |
|
|
|
5 |
H |
0.158 |
|
|
|
6 |
H |
-0.018 |
|
|
|
7 |
H |
-0.018 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.910 |
1.188 |
0.000 |
1.496 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.952 |
1.715 |
0.000 |
y |
1.715 |
-22.715 |
0.000 |
z |
0.000 |
0.000 |
-21.287 |
|
Traceless |
| x | y | z |
x |
-0.951 |
1.715 |
0.000 |
y |
1.715 |
-0.596 |
0.000 |
z |
0.000 |
0.000 |
1.547 |
|
Polar |
3z2-r2 | 3.094 |
x2-y2 | -0.237 |
xy | 1.715 |
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> |
47.316 |
(<r2>)1/2 |
6.879 |