Vibrational Frequencies calculated at B3LYP/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' |
3749 |
3615 |
97.65 |
|
|
|
2 |
A' |
3476 |
3352 |
56.85 |
|
|
|
3 |
A' |
2232 |
2152 |
72.65 |
|
|
|
4 |
A' |
1790 |
1726 |
398.02 |
|
|
|
5 |
A' |
1354 |
1306 |
113.63 |
|
|
|
6 |
A' |
1175 |
1133 |
386.10 |
|
|
|
7 |
A' |
829 |
799 |
25.24 |
|
|
|
8 |
A' |
659 |
635 |
50.68 |
|
|
|
9 |
A' |
599 |
577 |
4.79 |
|
|
|
10 |
A' |
526 |
507 |
27.61 |
|
|
|
11 |
A' |
191 |
185 |
6.21 |
|
|
|
12 |
A" |
774 |
747 |
60.04 |
|
|
|
13 |
A" |
711 |
686 |
31.99 |
|
|
|
14 |
A" |
603 |
582 |
97.87 |
|
|
|
15 |
A" |
263 |
254 |
8.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9465.8 cm
-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 9126.9 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 B3LYP/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.412 |
|
|
|
2 |
C |
0.444 |
|
|
|
3 |
C |
-0.611 |
|
|
|
4 |
O |
-0.422 |
|
|
|
5 |
O |
-0.421 |
|
|
|
6 |
H |
0.224 |
|
|
|
7 |
H |
0.374 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.219 |
-1.257 |
0.000 |
1.751 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.051 |
6.772 |
0.000 |
y |
6.772 |
-19.682 |
0.000 |
z |
0.000 |
0.000 |
-28.570 |
|
Traceless |
| x | y | z |
x |
-6.924 |
6.772 |
0.000 |
y |
6.772 |
10.128 |
0.000 |
z |
0.000 |
0.000 |
-3.204 |
|
Polar |
3z2-r2 | -6.408 |
x2-y2 | -11.368 |
xy | 6.772 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.232 |
0.587 |
0.000 |
y |
0.587 |
9.101 |
0.000 |
z |
0.000 |
0.000 |
3.348 |
<r2> (average value of r
2) Å
2
<r2> |
106.587 |
(<r2>)1/2 |
10.324 |