Vibrational Frequencies calculated at B3LYP/aug-cc-pVTZ
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 |
3126 |
3025 |
7.64 |
|
|
|
2 |
A |
3044 |
2945 |
14.01 |
|
|
|
3 |
A |
2372 |
2295 |
64.55 |
|
|
|
4 |
A |
1474 |
1426 |
4.80 |
|
|
|
5 |
A |
1325 |
1282 |
0.03 |
|
|
|
6 |
A |
1115 |
1079 |
16.03 |
|
|
|
7 |
A |
993 |
961 |
35.75 |
|
|
|
8 |
A |
737 |
713 |
0.35 |
|
|
|
9 |
A |
666 |
645 |
9.31 |
|
|
|
10 |
A |
3113 |
3012 |
7.74 |
|
|
|
11 |
A |
2378 |
2301 |
79.53 |
|
|
|
12 |
A |
1479 |
1431 |
5.70 |
|
|
|
13 |
A |
1034 |
1000 |
16.35 |
|
|
|
14 |
A |
698 |
675 |
0.78 |
|
|
|
15 |
A |
227 |
220 |
1.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11890.7 cm
-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 11504.3 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 B3LYP/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.689 |
|
|
|
2 |
P |
0.005 |
|
|
|
3 |
H |
0.208 |
|
|
|
4 |
H |
0.220 |
|
|
|
5 |
H |
0.220 |
|
|
|
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 |
|
-0.533 |
1.023 |
0.000 |
1.154 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.924 |
1.339 |
0.000 |
y |
1.339 |
-22.716 |
0.000 |
z |
0.000 |
0.000 |
-21.332 |
|
Traceless |
| x | y | z |
x |
-0.900 |
1.339 |
0.000 |
y |
1.339 |
-0.588 |
0.000 |
z |
0.000 |
0.000 |
1.488 |
|
Polar |
3z2-r2 | 2.976 |
x2-y2 | -0.208 |
xy | 1.339 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.088 |
0.133 |
0.000 |
y |
0.133 |
7.311 |
0.000 |
z |
0.000 |
0.000 |
5.929 |
<r2> (average value of r
2) Å
2
<r2> |
45.206 |
(<r2>)1/2 |
6.724 |