Vibrational Frequencies calculated at HF/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' |
2859 |
2596 |
99.61 |
186.02 |
0.35 |
0.52 |
2 |
A' |
2136 |
1939 |
170.57 |
20.43 |
0.38 |
0.55 |
3 |
A' |
1216 |
1104 |
49.20 |
19.53 |
0.57 |
0.73 |
Unscaled Zero Point Vibrational Energy (zpe) 3105.4 cm
-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 2819.7 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.112 |
|
|
|
2 |
H |
0.078 |
|
|
|
3 |
O |
-0.190 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.883 |
1.792 |
0.000 |
1.998 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.216 |
-0.974 |
0.000 |
y |
-0.974 |
-11.160 |
0.000 |
z |
0.000 |
0.000 |
-10.691 |
|
Traceless |
| x | y | z |
x |
-0.290 |
-0.974 |
0.000 |
y |
-0.974 |
-0.207 |
0.000 |
z |
0.000 |
0.000 |
0.497 |
|
Polar |
3z2-r2 | 0.994 |
x2-y2 | -0.056 |
xy | -0.974 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.698 |
-0.257 |
0.000 |
y |
-0.257 |
2.443 |
0.000 |
z |
0.000 |
0.000 |
1.119 |
<r2> (average value of r
2) Å
2
<r2> |
13.856 |
(<r2>)1/2 |
3.722 |