Vibrational Frequencies calculated at wB97X-D/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' |
3836 |
3653 |
110.53 |
|
|
|
2 |
A' |
3489 |
3322 |
51.33 |
|
|
|
3 |
A' |
2268 |
2160 |
79.04 |
|
|
|
4 |
A' |
1847 |
1759 |
426.94 |
|
|
|
5 |
A' |
1386 |
1320 |
151.71 |
|
|
|
6 |
A' |
1211 |
1153 |
352.73 |
|
|
|
7 |
A' |
841 |
801 |
34.76 |
|
|
|
8 |
A' |
701 |
668 |
50.88 |
|
|
|
9 |
A' |
607 |
578 |
6.71 |
|
|
|
10 |
A' |
535 |
510 |
27.50 |
|
|
|
11 |
A' |
196 |
186 |
6.56 |
|
|
|
12 |
A" |
787 |
749 |
56.63 |
|
|
|
13 |
A" |
727 |
692 |
48.51 |
|
|
|
14 |
A" |
615 |
586 |
93.55 |
|
|
|
15 |
A" |
260 |
247 |
9.55 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9651.9 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 9191.5 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.321 |
|
|
|
2 |
C |
0.174 |
|
|
|
3 |
C |
-0.302 |
|
|
|
4 |
O |
-0.427 |
|
|
|
5 |
O |
-0.416 |
|
|
|
6 |
H |
0.265 |
|
|
|
7 |
H |
0.386 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.291 |
-1.219 |
0.000 |
1.776 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.777 |
6.809 |
0.000 |
y |
6.809 |
-19.209 |
0.000 |
z |
0.000 |
0.000 |
-28.375 |
|
Traceless |
| x | y | z |
x |
-6.985 |
6.809 |
0.000 |
y |
6.809 |
10.367 |
0.000 |
z |
0.000 |
0.000 |
-3.382 |
|
Polar |
3z2-r2 | -6.764 |
x2-y2 | -11.568 |
xy | 6.809 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.048 |
0.490 |
0.000 |
y |
0.490 |
8.747 |
0.000 |
z |
0.000 |
0.000 |
3.258 |
<r2> (average value of r
2) Å
2
<r2> |
105.943 |
(<r2>)1/2 |
10.293 |