Vibrational Frequencies calculated at B3LYPultrafine/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' |
3735 |
3625 |
95.51 |
|
|
|
2 |
A' |
3476 |
3374 |
56.38 |
|
|
|
3 |
A' |
2226 |
2160 |
68.55 |
|
|
|
4 |
A' |
1776 |
1724 |
369.67 |
|
|
|
5 |
A' |
1353 |
1313 |
79.07 |
|
|
|
6 |
A' |
1175 |
1140 |
394.14 |
|
|
|
7 |
A' |
823 |
799 |
21.35 |
|
|
|
8 |
A' |
640 |
621 |
40.52 |
|
|
|
9 |
A' |
588 |
571 |
4.27 |
|
|
|
10 |
A' |
524 |
509 |
25.77 |
|
|
|
11 |
A' |
182 |
177 |
5.87 |
|
|
|
12 |
A" |
768 |
745 |
54.25 |
|
|
|
13 |
A" |
687 |
667 |
23.63 |
|
|
|
14 |
A" |
616 |
598 |
81.92 |
|
|
|
15 |
A" |
224 |
218 |
7.90 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9397.3 cm
-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 9119.1 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 B3LYPultrafine/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.734 |
|
|
|
2 |
C |
-0.515 |
|
|
|
3 |
C |
1.192 |
|
|
|
4 |
O |
-0.434 |
|
|
|
5 |
O |
-0.504 |
|
|
|
6 |
H |
-0.703 |
|
|
|
7 |
H |
0.229 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.229 |
-1.242 |
0.000 |
1.747 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.864 |
6.550 |
0.000 |
y |
6.550 |
-19.979 |
0.000 |
z |
0.000 |
0.000 |
-28.514 |
|
Traceless |
| x | y | z |
x |
-6.617 |
6.550 |
0.000 |
y |
6.550 |
9.710 |
0.000 |
z |
0.000 |
0.000 |
-3.093 |
|
Polar |
3z2-r2 | -6.185 |
x2-y2 | -10.885 |
xy | 6.550 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.898 |
0.609 |
0.000 |
y |
0.609 |
9.433 |
0.000 |
z |
0.000 |
0.000 |
4.152 |
<r2> (average value of r
2) Å
2
<r2> |
106.743 |
(<r2>)1/2 |
10.332 |