Vibrational Frequencies calculated at HF/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' |
3371 |
3069 |
0.33 |
|
|
|
2 |
A' |
3282 |
2988 |
5.48 |
|
|
|
3 |
A' |
2483 |
2260 |
114.62 |
|
|
|
4 |
A' |
1577 |
1435 |
3.17 |
|
|
|
5 |
A' |
1117 |
1016 |
30.86 |
|
|
|
6 |
A' |
1083 |
986 |
0.39 |
|
|
|
7 |
A' |
796 |
725 |
2.31 |
|
|
|
8 |
A" |
1026 |
934 |
66.38 |
|
|
|
9 |
A" |
937 |
853 |
14.48 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7835.8 cm
-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 7133.7 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 HF/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-1.006 |
|
|
|
2 |
P |
-0.051 |
|
|
|
3 |
H |
0.482 |
|
|
|
4 |
H |
0.524 |
|
|
|
5 |
H |
0.051 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.582 |
0.899 |
0.000 |
1.071 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.194 |
1.241 |
0.000 |
y |
1.241 |
-19.487 |
0.000 |
z |
0.000 |
0.000 |
-22.319 |
|
Traceless |
| x | y | z |
x |
0.708 |
1.241 |
0.000 |
y |
1.241 |
1.770 |
0.000 |
z |
0.000 |
0.000 |
-2.479 |
|
Polar |
3z2-r2 | -4.957 |
x2-y2 | -0.708 |
xy | 1.241 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.452 |
0.249 |
0.000 |
y |
0.249 |
7.969 |
0.000 |
z |
0.000 |
0.000 |
5.054 |
<r2> (average value of r
2) Å
2
<r2> |
34.358 |
(<r2>)1/2 |
5.862 |