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 |
A1 |
3200 |
3079 |
25.93 |
85.82 |
0.12 |
0.21 |
2 |
A1 |
2205 |
2121 |
389.45 |
1.00 |
0.56 |
0.72 |
3 |
A1 |
1463 |
1407 |
26.74 |
6.26 |
0.73 |
0.84 |
4 |
A1 |
1186 |
1141 |
7.02 |
24.73 |
0.32 |
0.48 |
5 |
B1 |
724 |
696 |
200.84 |
0.89 |
0.75 |
0.86 |
6 |
B1 |
596 |
573 |
0.59 |
3.08 |
0.75 |
0.86 |
7 |
B2 |
3281 |
3156 |
6.18 |
58.63 |
0.75 |
0.86 |
8 |
B2 |
1050 |
1010 |
10.79 |
0.04 |
0.75 |
0.86 |
9 |
B2 |
489 |
470 |
0.79 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7096.5 cm
-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 6826.8 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/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.478 |
|
|
|
2 |
C |
0.418 |
|
|
|
3 |
O |
-0.433 |
|
|
|
4 |
H |
0.247 |
|
|
|
5 |
H |
0.247 |
|
|
|
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 |
-1.501 |
1.501 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.554 |
0.000 |
0.000 |
y |
0.000 |
-15.040 |
0.000 |
z |
0.000 |
0.000 |
-17.968 |
|
Traceless |
| x | y | z |
x |
-2.050 |
0.000 |
0.000 |
y |
0.000 |
3.221 |
0.000 |
z |
0.000 |
0.000 |
-1.171 |
|
Polar |
3z2-r2 | -2.341 |
x2-y2 | -3.514 |
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 |
0.997 |
0.000 |
0.000 |
y |
0.000 |
1.982 |
0.000 |
z |
0.000 |
0.000 |
5.053 |
<r2> (average value of r
2) Å
2
<r2> |
40.682 |
(<r2>)1/2 |
6.378 |