Vibrational Frequencies calculated at B3LYPultrafine/aug-cc-pVDZ
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 |
3822 |
3709 |
60.39 |
|
|
|
2 |
A |
3288 |
3190 |
8.93 |
|
|
|
3 |
A |
3136 |
3043 |
18.53 |
|
|
|
4 |
A |
1463 |
1420 |
9.40 |
|
|
|
5 |
A |
1350 |
1310 |
30.83 |
|
|
|
6 |
A |
1198 |
1163 |
108.08 |
|
|
|
7 |
A |
1046 |
1015 |
40.31 |
|
|
|
8 |
A |
515 |
500 |
131.08 |
|
|
|
9 |
A |
403 |
391 |
17.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8110.5 cm
-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 7870.4 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/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.857 |
|
|
|
2 |
O |
-0.274 |
|
|
|
3 |
H |
-0.381 |
|
|
|
4 |
H |
-0.310 |
|
|
|
5 |
H |
0.108 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.061 |
1.455 |
0.223 |
1.473 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.083 |
-2.147 |
0.580 |
y |
-2.147 |
-11.278 |
-0.017 |
z |
0.580 |
-0.017 |
-14.712 |
|
Traceless |
| x | y | z |
x |
0.912 |
-2.147 |
0.580 |
y |
-2.147 |
2.119 |
-0.017 |
z |
0.580 |
-0.017 |
-3.031 |
|
Polar |
3z2-r2 | -6.063 |
x2-y2 | -0.804 |
xy | -2.147 |
xz | 0.580 |
yz | -0.017 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.611 |
-0.073 |
-0.021 |
y |
-0.073 |
2.980 |
-0.009 |
z |
-0.021 |
-0.009 |
2.922 |
<r2> (average value of r
2) Å
2
<r2> |
20.930 |
(<r2>)1/2 |
4.575 |