Vibrational Frequencies calculated at B3LYPultrafine/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 |
A1 |
2963 |
2850 |
38.98 |
|
|
|
2 |
A1 |
1748 |
1682 |
60.93 |
|
|
|
3 |
A1 |
1560 |
1501 |
17.47 |
|
|
|
4 |
B1 |
1203 |
1158 |
6.62 |
|
|
|
5 |
B2 |
3034 |
2919 |
147.96 |
|
|
|
6 |
B2 |
1274 |
1226 |
9.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5891.2 cm
-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 5667.4 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/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.341 |
|
|
|
2 |
C |
0.094 |
|
|
|
3 |
H |
0.124 |
|
|
|
4 |
H |
0.124 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-2.470 |
2.470 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.513 |
0.000 |
0.000 |
y |
0.000 |
-11.551 |
0.000 |
z |
0.000 |
0.000 |
-12.338 |
|
Traceless |
| x | y | z |
x |
0.432 |
0.000 |
0.000 |
y |
0.000 |
0.375 |
0.000 |
z |
0.000 |
0.000 |
-0.807 |
|
Polar |
3z2-r2 | -1.613 |
x2-y2 | 0.038 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.870 |
0.000 |
0.000 |
y |
0.000 |
1.898 |
0.000 |
z |
0.000 |
0.000 |
2.806 |
<r2> (average value of r
2) Å
2
<r2> |
17.229 |
(<r2>)1/2 |
4.151 |