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' |
2874 |
2599 |
106.87 |
175.14 |
0.37 |
0.54 |
2 |
A' |
2137 |
1933 |
177.42 |
20.92 |
0.38 |
0.55 |
3 |
A' |
1244 |
1125 |
48.85 |
19.64 |
0.53 |
0.69 |
Unscaled Zero Point Vibrational Energy (zpe) 3127.5 cm
-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 2828.5 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 |
0.063 |
|
|
|
2 |
H |
0.213 |
|
|
|
3 |
O |
-0.276 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.927 |
1.829 |
0.000 |
2.051 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
-0.824 |
1.860 |
0.000 |
2.034 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.223 |
-1.021 |
0.000 |
y |
-1.021 |
-11.340 |
0.000 |
z |
0.000 |
0.000 |
-10.730 |
|
Traceless |
| x | y | z |
x |
-0.188 |
-1.021 |
0.000 |
y |
-1.021 |
-0.364 |
0.000 |
z |
0.000 |
0.000 |
0.552 |
|
Polar |
3z2-r2 | 1.104 |
x2-y2 | 0.117 |
xy | -1.021 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.693 |
-0.222 |
0.000 |
y |
-0.222 |
2.509 |
0.000 |
z |
0.000 |
0.000 |
1.135 |
<r2> (average value of r
2) Å
2
<r2> |
13.829 |
(<r2>)1/2 |
3.719 |