Vibrational Frequencies calculated at mPW1PW91/aug-cc-pVDZ
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' |
3263 |
3126 |
0.41 |
|
|
|
2 |
A' |
3159 |
3027 |
4.30 |
|
|
|
3 |
A' |
2353 |
2255 |
89.38 |
|
|
|
4 |
A' |
1444 |
1384 |
2.73 |
|
|
|
5 |
A' |
1029 |
986 |
16.74 |
|
|
|
6 |
A' |
1012 |
970 |
6.06 |
|
|
|
7 |
A' |
749 |
718 |
0.74 |
|
|
|
8 |
A" |
922 |
884 |
51.68 |
|
|
|
9 |
A" |
858 |
822 |
17.80 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7394.3 cm
-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 7085.9 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/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.271 |
|
|
|
2 |
P |
0.031 |
|
|
|
3 |
H |
-0.267 |
|
|
|
4 |
H |
-0.258 |
|
|
|
5 |
H |
0.223 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.507 |
0.854 |
0.000 |
0.993 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.824 |
1.047 |
0.000 |
y |
1.047 |
-19.419 |
0.000 |
z |
0.000 |
0.000 |
-21.944 |
|
Traceless |
| x | y | z |
x |
0.857 |
1.047 |
0.000 |
y |
1.047 |
1.465 |
0.000 |
z |
0.000 |
0.000 |
-2.322 |
|
Polar |
3z2-r2 | -4.644 |
x2-y2 | -0.405 |
xy | 1.047 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.623 |
0.242 |
0.000 |
y |
0.242 |
7.860 |
0.000 |
z |
0.000 |
0.000 |
4.904 |
<r2> (average value of r
2) Å
2
<r2> |
34.805 |
(<r2>)1/2 |
5.900 |