Vibrational Frequencies calculated at HF/6-311G*
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' |
3930 |
3554 |
52.85 |
112.04 |
0.33 |
0.49 |
2 |
A' |
1500 |
1357 |
183.13 |
2.43 |
0.41 |
0.58 |
3 |
A' |
1308 |
1183 |
114.30 |
7.13 |
0.64 |
0.78 |
Unscaled Zero Point Vibrational Energy (zpe) 3369.1 cm
-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 3047.0 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 HF/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.026 |
|
|
|
2 |
O |
-0.471 |
|
|
|
3 |
H |
0.445 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.835 |
-1.983 |
0.000 |
2.702 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.869 |
1.800 |
0.000 |
y |
1.800 |
-13.423 |
0.000 |
z |
0.000 |
0.000 |
-11.077 |
|
Traceless |
| x | y | z |
x |
1.381 |
1.800 |
0.000 |
y |
1.800 |
-2.450 |
0.000 |
z |
0.000 |
0.000 |
1.069 |
|
Polar |
3z2-r2 | 2.138 |
x2-y2 | 2.554 |
xy | 1.800 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.809 |
0.267 |
0.000 |
y |
0.267 |
2.209 |
0.000 |
z |
0.000 |
0.000 |
1.459 |
<r2> (average value of r
2) Å
2
<r2> |
14.368 |
(<r2>)1/2 |
3.790 |