Vibrational Frequencies calculated at TPSSh/daug-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 |
A1 |
3399 |
3399 |
2.31 |
97.51 |
0.19 |
0.32 |
2 |
A1 |
1818 |
1818 |
3.82 |
97.80 |
0.08 |
0.15 |
3 |
A1 |
1059 |
1059 |
13.20 |
5.40 |
0.68 |
0.81 |
4 |
A1 |
883 |
883 |
59.71 |
5.96 |
0.73 |
0.84 |
5 |
A2 |
597 |
597 |
0.00 |
4.72 |
0.75 |
0.86 |
6 |
B1 |
538 |
538 |
85.86 |
0.02 |
0.75 |
0.86 |
7 |
B2 |
3323 |
3323 |
46.01 |
19.00 |
0.75 |
0.86 |
8 |
B2 |
944 |
944 |
7.37 |
2.76 |
0.75 |
0.86 |
9 |
B2 |
92i |
92i |
2.82 |
17.03 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6234.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6234.1 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/daug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.457 |
|
|
|
2 |
C |
0.699 |
|
|
|
3 |
C |
0.699 |
|
|
|
4 |
H |
-0.471 |
|
|
|
5 |
H |
-0.471 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-2.350 |
2.350 |
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 |
3.317 |
0.000 |
0.000 |
y |
0.000 |
5.053 |
0.000 |
z |
0.000 |
0.000 |
4.249 |
<r2> (average value of r
2) Å
2
<r2> |
31.119 |
(<r2>)1/2 |
5.578 |