Vibrational Frequencies calculated at mPW1PW91/6-31+G**
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' |
3848 |
3663 |
131.18 |
|
|
|
2 |
A' |
3527 |
3357 |
102.57 |
|
|
|
3 |
A' |
2309 |
2197 |
163.63 |
|
|
|
4 |
A' |
1236 |
1177 |
88.30 |
|
|
|
5 |
A' |
1114 |
1061 |
103.95 |
|
|
|
6 |
A' |
649 |
617 |
63.98 |
|
|
|
7 |
A' |
401 |
382 |
13.41 |
|
|
|
8 |
A" |
547 |
521 |
80.45 |
|
|
|
9 |
A" |
454 |
432 |
8.63 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7042.6 cm
-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 6703.1 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 mPW1PW91/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.303 |
|
|
|
2 |
C |
0.276 |
|
|
|
3 |
O |
-0.587 |
|
|
|
4 |
H |
0.229 |
|
|
|
5 |
H |
0.385 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.640 |
-0.805 |
0.000 |
1.827 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.468 |
-2.723 |
0.000 |
y |
-2.723 |
-12.085 |
0.000 |
z |
0.000 |
0.000 |
-18.986 |
|
Traceless |
| x | y | z |
x |
-1.933 |
-2.723 |
0.000 |
y |
-2.723 |
6.142 |
0.000 |
z |
0.000 |
0.000 |
-4.209 |
|
Polar |
3z2-r2 | -8.419 |
x2-y2 | -5.384 |
xy | -2.723 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.370 |
0.137 |
0.000 |
y |
0.137 |
5.976 |
0.000 |
z |
0.000 |
0.000 |
2.296 |
<r2> (average value of r
2) Å
2
<r2> |
40.864 |
(<r2>)1/2 |
6.392 |