Vibrational Frequencies calculated at M06-2X/6-311G**
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' |
3829 |
3829 |
116.52 |
|
|
|
2 |
A' |
3479 |
3479 |
55.00 |
|
|
|
3 |
A' |
2271 |
2271 |
77.36 |
|
|
|
4 |
A' |
1884 |
1884 |
400.88 |
|
|
|
5 |
A' |
1387 |
1387 |
129.25 |
|
|
|
6 |
A' |
1217 |
1217 |
369.11 |
|
|
|
7 |
A' |
841 |
841 |
40.44 |
|
|
|
8 |
A' |
745 |
745 |
37.03 |
|
|
|
9 |
A' |
615 |
615 |
7.22 |
|
|
|
10 |
A' |
543 |
543 |
26.02 |
|
|
|
11 |
A' |
198 |
198 |
5.78 |
|
|
|
12 |
A" |
795 |
795 |
79.81 |
|
|
|
13 |
A" |
775 |
775 |
15.20 |
|
|
|
14 |
A" |
600 |
600 |
92.09 |
|
|
|
15 |
A" |
252 |
252 |
9.31 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9714.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9714.8 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/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.315 |
|
|
|
2 |
C |
0.012 |
|
|
|
3 |
C |
-0.083 |
|
|
|
4 |
O |
-0.340 |
|
|
|
5 |
O |
-0.332 |
|
|
|
6 |
H |
0.145 |
|
|
|
7 |
H |
0.283 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.199 |
-1.025 |
0.000 |
1.577 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.278 |
6.524 |
0.000 |
y |
6.524 |
-19.131 |
0.000 |
z |
0.000 |
0.000 |
-28.044 |
|
Traceless |
| x | y | z |
x |
-6.691 |
6.524 |
0.000 |
y |
6.524 |
10.030 |
0.000 |
z |
0.000 |
0.000 |
-3.339 |
|
Polar |
3z2-r2 | -6.678 |
x2-y2 | -11.147 |
xy | 6.524 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.203 |
0.633 |
0.000 |
y |
0.633 |
7.938 |
0.000 |
z |
0.000 |
0.000 |
2.524 |
<r2> (average value of r
2) Å
2
<r2> |
105.300 |
(<r2>)1/2 |
10.262 |