Vibrational Frequencies calculated at B3LYP/6-31G
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' |
3610 |
3472 |
56.27 |
|
|
|
2 |
A' |
3505 |
3372 |
47.74 |
|
|
|
3 |
A' |
2245 |
2160 |
88.24 |
|
|
|
4 |
A' |
1712 |
1647 |
273.06 |
|
|
|
5 |
A' |
1366 |
1314 |
82.92 |
|
|
|
6 |
A' |
1132 |
1089 |
388.35 |
|
|
|
7 |
A' |
825 |
794 |
10.67 |
|
|
|
8 |
A' |
739 |
711 |
54.08 |
|
|
|
9 |
A' |
626 |
602 |
8.54 |
|
|
|
10 |
A' |
521 |
501 |
33.09 |
|
|
|
11 |
A' |
205 |
197 |
5.10 |
|
|
|
12 |
A" |
788 |
759 |
0.11 |
|
|
|
13 |
A" |
763 |
734 |
95.23 |
|
|
|
14 |
A" |
627 |
603 |
146.26 |
|
|
|
15 |
A" |
290 |
279 |
9.65 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9477.3 cm
-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 9117.2 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 B3LYP/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.394 |
|
|
|
2 |
C |
0.217 |
|
|
|
3 |
C |
-0.379 |
|
|
|
4 |
O |
-0.530 |
|
|
|
5 |
O |
-0.366 |
|
|
|
6 |
H |
0.265 |
|
|
|
7 |
H |
0.400 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.042 |
-1.340 |
0.000 |
1.698 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.257 |
7.271 |
0.000 |
y |
7.271 |
-19.366 |
0.000 |
z |
0.000 |
0.000 |
-27.673 |
|
Traceless |
| x | y | z |
x |
-6.738 |
7.271 |
0.000 |
y |
7.271 |
9.600 |
0.000 |
z |
0.000 |
0.000 |
-2.862 |
|
Polar |
3z2-r2 | -5.724 |
x2-y2 | -10.892 |
xy | 7.271 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.009 |
0.789 |
0.000 |
y |
0.789 |
8.128 |
0.000 |
z |
0.000 |
0.000 |
1.813 |
<r2> (average value of r
2) Å
2
<r2> |
107.266 |
(<r2>)1/2 |
10.357 |