Vibrational Frequencies calculated at B3LYP/3-21G
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 |
3503 |
3380 |
7.15 |
|
|
|
2 |
A |
3275 |
3160 |
24.74 |
|
|
|
3 |
A |
3121 |
3012 |
18.23 |
|
|
|
4 |
A |
1516 |
1463 |
4.25 |
|
|
|
5 |
A |
1373 |
1325 |
32.59 |
|
|
|
6 |
A |
1146 |
1106 |
48.44 |
|
|
|
7 |
A |
1048 |
1011 |
74.52 |
|
|
|
8 |
A |
596 |
575 |
121.51 |
|
|
|
9 |
A |
432 |
417 |
83.35 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8005.1 cm
-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 7724.2 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/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.196 |
|
|
|
2 |
O |
-0.516 |
|
|
|
3 |
H |
0.191 |
|
|
|
4 |
H |
0.161 |
|
|
|
5 |
H |
0.360 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.004 |
1.663 |
0.194 |
1.675 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
-0.068 |
1.628 |
0.163 |
1.638 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.226 |
-2.270 |
0.763 |
y |
-2.270 |
-10.839 |
-0.046 |
z |
0.763 |
-0.046 |
-13.759 |
|
Traceless |
| x | y | z |
x |
1.073 |
-2.270 |
0.763 |
y |
-2.270 |
1.653 |
-0.046 |
z |
0.763 |
-0.046 |
-2.726 |
|
Polar |
3z2-r2 | -5.452 |
x2-y2 | -0.387 |
xy | -2.270 |
xz | 0.763 |
yz | -0.046 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.650 |
-0.222 |
0.045 |
y |
-0.222 |
2.078 |
-0.006 |
z |
0.045 |
-0.006 |
0.799 |
<r2> (average value of r
2) Å
2
<r2> |
20.888 |
(<r2>)1/2 |
4.570 |