Vibrational Frequencies calculated at wB97X-D/3-21G*
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' |
3594 |
3406 |
65.63 |
|
|
|
2 |
A' |
3540 |
3355 |
96.04 |
|
|
|
3 |
A' |
2348 |
2226 |
80.07 |
|
|
|
4 |
A' |
1284 |
1217 |
110.97 |
|
|
|
5 |
A' |
1081 |
1025 |
122.12 |
|
|
|
6 |
A' |
835 |
792 |
55.40 |
|
|
|
7 |
A' |
491 |
465 |
27.52 |
|
|
|
8 |
A" |
747 |
708 |
92.26 |
|
|
|
9 |
A" |
538 |
510 |
1.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7228.5 cm
-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 6851.2 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 wB97X-D/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.084 |
|
|
|
2 |
C |
-0.095 |
|
|
|
3 |
O |
-0.671 |
|
|
|
4 |
H |
0.282 |
|
|
|
5 |
H |
0.400 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.784 |
-1.035 |
0.000 |
2.063 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.647 |
-2.263 |
0.000 |
y |
-2.263 |
-11.156 |
0.000 |
z |
0.000 |
0.000 |
-18.268 |
|
Traceless |
| x | y | z |
x |
-2.935 |
-2.263 |
0.000 |
y |
-2.263 |
6.802 |
0.000 |
z |
0.000 |
0.000 |
-3.867 |
|
Polar |
3z2-r2 | -7.734 |
x2-y2 | -6.491 |
xy | -2.263 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.369 |
0.528 |
0.000 |
y |
0.528 |
5.046 |
0.000 |
z |
0.000 |
0.000 |
0.932 |
<r2> (average value of r
2) Å
2
<r2> |
40.891 |
(<r2>)1/2 |
6.395 |