Vibrational Frequencies calculated at B3LYP/6-311G*
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' |
3765 |
3638 |
20.45 |
|
|
|
2 |
A' |
3185 |
3078 |
6.91 |
|
|
|
3 |
A' |
3087 |
2983 |
27.40 |
|
|
|
4 |
A' |
2058 |
1989 |
37.60 |
|
|
|
5 |
A' |
1514 |
1463 |
58.73 |
|
|
|
6 |
A' |
1431 |
1382 |
59.51 |
|
|
|
7 |
A' |
1295 |
1251 |
2.47 |
|
|
|
8 |
A' |
1205 |
1164 |
142.94 |
|
|
|
9 |
A' |
994 |
960 |
122.11 |
|
|
|
10 |
A' |
917 |
886 |
38.40 |
|
|
|
11 |
A' |
623 |
602 |
23.37 |
|
|
|
12 |
A' |
214 |
207 |
0.66 |
|
|
|
13 |
A" |
3151 |
3045 |
14.11 |
|
|
|
14 |
A" |
1047 |
1012 |
0.81 |
|
|
|
15 |
A" |
903 |
872 |
30.07 |
|
|
|
16 |
A" |
634 |
613 |
1.15 |
|
|
|
17 |
A" |
456 |
441 |
132.92 |
|
|
|
18 |
A" |
263 |
254 |
3.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13370.4 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 12919.8 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/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.039 |
|
|
|
2 |
C |
-0.007 |
|
|
|
3 |
C |
-0.500 |
|
|
|
4 |
O |
-0.513 |
|
|
|
5 |
H |
0.226 |
|
|
|
6 |
H |
0.219 |
|
|
|
7 |
H |
0.219 |
|
|
|
8 |
H |
0.393 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.057 |
0.762 |
0.000 |
1.303 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.215 |
1.001 |
0.000 |
y |
1.001 |
-24.712 |
0.000 |
z |
0.000 |
0.000 |
-24.633 |
|
Traceless |
| x | y | z |
x |
3.458 |
1.001 |
0.000 |
y |
1.001 |
-1.788 |
0.000 |
z |
0.000 |
0.000 |
-1.670 |
|
Polar |
3z2-r2 | -3.340 |
x2-y2 | 3.497 |
xy | 1.001 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.841 |
-2.126 |
0.000 |
y |
-2.126 |
8.633 |
0.000 |
z |
0.000 |
0.000 |
3.207 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |