Vibrational Frequencies calculated at TPSSh/6-31G**
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 |
3802 |
3645 |
29.70 |
|
|
|
2 |
A |
3129 |
3000 |
57.69 |
|
|
|
3 |
A |
3111 |
2983 |
23.08 |
|
|
|
4 |
A |
3071 |
2944 |
25.65 |
|
|
|
5 |
A |
2973 |
2851 |
49.25 |
|
|
|
6 |
A |
1518 |
1456 |
0.71 |
|
|
|
7 |
A |
1494 |
1432 |
7.09 |
|
|
|
8 |
A |
1460 |
1400 |
17.08 |
|
|
|
9 |
A |
1407 |
1349 |
1.77 |
|
|
|
10 |
A |
1281 |
1228 |
119.96 |
|
|
|
11 |
A |
1213 |
1163 |
38.83 |
|
|
|
12 |
A |
1060 |
1017 |
27.96 |
|
|
|
13 |
A |
1032 |
989 |
11.89 |
|
|
|
14 |
A |
932 |
893 |
9.57 |
|
|
|
15 |
A |
622 |
596 |
16.90 |
|
|
|
16 |
A |
403 |
386 |
13.44 |
|
|
|
17 |
A |
365 |
350 |
130.72 |
|
|
|
18 |
A |
182 |
175 |
3.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14527.1 cm
-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 13927.1 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/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.061 |
|
|
|
2 |
C |
-0.387 |
|
|
|
3 |
O |
-0.492 |
|
|
|
4 |
H |
0.096 |
|
|
|
5 |
H |
0.140 |
|
|
|
6 |
H |
0.126 |
|
|
|
7 |
H |
0.127 |
|
|
|
8 |
H |
0.329 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.581 |
1.178 |
0.260 |
1.339 |
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 |
4.737 |
-0.102 |
0.031 |
y |
-0.102 |
3.862 |
0.059 |
z |
0.031 |
0.059 |
2.860 |
<r2> (average value of r
2) Å
2
<r2> |
51.464 |
(<r2>)1/2 |
7.174 |