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' |
3464 |
3464 |
53.80 |
|
|
|
2 |
A' |
3177 |
3177 |
3.45 |
|
|
|
3 |
A' |
3057 |
3057 |
0.11 |
|
|
|
4 |
A' |
2235 |
2235 |
57.48 |
|
|
|
5 |
A' |
1852 |
1852 |
213.34 |
|
|
|
6 |
A' |
1466 |
1466 |
16.34 |
|
|
|
7 |
A' |
1396 |
1396 |
53.72 |
|
|
|
8 |
A' |
1223 |
1223 |
149.78 |
|
|
|
9 |
A' |
995 |
995 |
22.33 |
|
|
|
10 |
A' |
755 |
755 |
17.84 |
|
|
|
11 |
A' |
718 |
718 |
38.83 |
|
|
|
12 |
A' |
613 |
613 |
17.48 |
|
|
|
13 |
A' |
444 |
444 |
2.12 |
|
|
|
14 |
A' |
172 |
172 |
4.25 |
|
|
|
15 |
A" |
3129 |
3129 |
1.80 |
|
|
|
16 |
A" |
1475 |
1475 |
12.08 |
|
|
|
17 |
A" |
1051 |
1051 |
7.05 |
|
|
|
18 |
A" |
768 |
768 |
31.35 |
|
|
|
19 |
A" |
604 |
604 |
5.82 |
|
|
|
20 |
A" |
239 |
239 |
2.37 |
|
|
|
21 |
A" |
117 |
117 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14472.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14472.7 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 |
-0.412 |
|
|
|
2 |
C |
0.212 |
|
|
|
3 |
O |
-0.280 |
|
|
|
4 |
C |
-0.033 |
|
|
|
5 |
C |
-0.132 |
|
|
|
6 |
H |
0.168 |
|
|
|
7 |
H |
0.168 |
|
|
|
8 |
H |
0.168 |
|
|
|
9 |
H |
0.142 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.003 |
-2.195 |
0.000 |
2.972 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.252 |
4.818 |
0.000 |
y |
4.818 |
-26.082 |
0.000 |
z |
0.000 |
0.000 |
-29.192 |
|
Traceless |
| x | y | z |
x |
-1.615 |
4.818 |
0.000 |
y |
4.818 |
3.140 |
0.000 |
z |
0.000 |
0.000 |
-1.525 |
|
Polar |
3z2-r2 | -3.050 |
x2-y2 | -3.170 |
xy | 4.818 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.671 |
0.862 |
0.000 |
y |
0.862 |
8.900 |
0.000 |
z |
0.000 |
0.000 |
3.800 |
<r2> (average value of r
2) Å
2
<r2> |
116.836 |
(<r2>)1/2 |
10.809 |