Vibrational Frequencies calculated at M06-2X/3-21G*
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 |
3233 |
3063 |
11.47 |
|
|
|
2 |
A |
3167 |
3000 |
8.59 |
|
|
|
3 |
A |
3106 |
2942 |
12.41 |
|
|
|
4 |
A |
3053 |
2892 |
20.64 |
|
|
|
5 |
A |
2243 |
2125 |
503.34 |
|
|
|
6 |
A |
1571 |
1488 |
7.78 |
|
|
|
7 |
A |
1557 |
1475 |
10.10 |
|
|
|
8 |
A |
1475 |
1397 |
8.89 |
|
|
|
9 |
A |
1442 |
1366 |
1.53 |
|
|
|
10 |
A |
1207 |
1143 |
4.91 |
|
|
|
11 |
A |
1122 |
1062 |
11.36 |
|
|
|
12 |
A |
1099 |
1041 |
0.52 |
|
|
|
13 |
A |
918 |
869 |
3.88 |
|
|
|
14 |
A |
687 |
650 |
7.15 |
|
|
|
15 |
A |
686 |
650 |
102.08 |
|
|
|
16 |
A |
569 |
539 |
1.61 |
|
|
|
17 |
A |
230 |
218 |
1.61 |
|
|
|
18 |
A |
129 |
122 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13745.6 cm
-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 13019.8 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 M06-2X/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.417 |
|
|
|
2 |
C |
-0.305 |
|
|
|
3 |
C |
-0.579 |
|
|
|
4 |
O |
-0.450 |
|
|
|
5 |
H |
0.262 |
|
|
|
6 |
H |
0.213 |
|
|
|
7 |
H |
0.221 |
|
|
|
8 |
H |
0.221 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.936 |
0.474 |
-0.001 |
1.993 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.310 |
-1.117 |
-0.000 |
y |
-1.117 |
-21.854 |
-0.001 |
z |
-0.000 |
-0.001 |
-24.971 |
|
Traceless |
| x | y | z |
x |
-2.897 |
-1.117 |
-0.000 |
y |
-1.117 |
3.786 |
-0.001 |
z |
-0.000 |
-0.001 |
-0.889 |
|
Polar |
3z2-r2 | -1.777 |
x2-y2 | -4.455 |
xy | -1.117 |
xz | -0.000 |
yz | -0.001 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.778 |
0.712 |
0.000 |
y |
0.712 |
3.605 |
0.000 |
z |
0.000 |
0.000 |
2.437 |
<r2> (average value of r
2) Å
2
<r2> |
87.689 |
(<r2>)1/2 |
9.364 |