Vibrational Frequencies calculated at TPSSh/cc-pVQZ
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' |
2623 |
2623 |
94.04 |
205.45 |
0.36 |
0.53 |
2 |
A' |
1914 |
1914 |
88.92 |
19.10 |
0.51 |
0.68 |
3 |
A' |
1110 |
1110 |
38.44 |
8.36 |
0.73 |
0.84 |
Unscaled Zero Point Vibrational Energy (zpe) 2823.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2823.5 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 TPSSh/cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.045 |
|
|
|
2 |
H |
0.142 |
|
|
|
3 |
O |
-0.186 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.928 |
1.284 |
0.000 |
1.584 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.343 |
-0.279 |
0.000 |
y |
-0.279 |
2.974 |
0.000 |
z |
0.000 |
0.000 |
1.693 |
<r2> (average value of r
2) Å
2
<r2> |
14.178 |
(<r2>)1/2 |
3.765 |