Vibrational Frequencies calculated at TPSSh/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' |
3198 |
3110 |
60.43 |
589.25 |
0.32 |
0.48 |
2 |
A' |
1365 |
1327 |
34.11 |
12.88 |
0.57 |
0.73 |
3 |
A' |
1119 |
1088 |
77.73 |
51.03 |
0.43 |
0.61 |
Unscaled Zero Point Vibrational Energy (zpe) 2840.8 cm
-1
Scaled (by 0.9724) Zero Point Vibrational Energy (zpe) 2762.4 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 TPSSh/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.127 |
|
|
|
2 |
O |
-0.052 |
|
|
|
3 |
H |
0.179 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.601 |
-2.194 |
0.000 |
2.716 |
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 |
1.849 |
0.466 |
0.000 |
y |
0.466 |
2.690 |
0.000 |
z |
0.000 |
0.000 |
1.421 |
<r2> (average value of r
2) Å
2
<r2> |
14.543 |
(<r2>)1/2 |
3.813 |