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 |
A1' |
3143 |
3143 |
0.00 |
|
|
|
2 |
A1' |
1549 |
1549 |
0.00 |
|
|
|
3 |
A1' |
1212 |
1212 |
0.00 |
|
|
|
4 |
A1' |
952 |
952 |
0.00 |
|
|
|
5 |
A1" |
919 |
919 |
0.00 |
|
|
|
6 |
A2' |
3232 |
3232 |
0.00 |
|
|
|
7 |
A2' |
967 |
967 |
0.00 |
|
|
|
8 |
A2" |
1117 |
1117 |
30.23 |
|
|
|
9 |
A2" |
639 |
639 |
136.54 |
|
|
|
10 |
E' |
3234 |
3234 |
4.83 |
|
|
|
10 |
E' |
3234 |
3234 |
4.86 |
|
|
|
11 |
E' |
3139 |
3139 |
14.50 |
|
|
|
11 |
E' |
3139 |
3139 |
14.15 |
|
|
|
12 |
E' |
1496 |
1496 |
2.90 |
|
|
|
12 |
E' |
1496 |
1496 |
2.97 |
|
|
|
13 |
E' |
1264 |
1264 |
2.56 |
|
|
|
13 |
E' |
1264 |
1264 |
2.54 |
|
|
|
14 |
E' |
1116 |
1116 |
1.36 |
|
|
|
14 |
E' |
1116 |
1116 |
1.36 |
|
|
|
15 |
E' |
540 |
540 |
0.16 |
|
|
|
15 |
E' |
540 |
540 |
0.16 |
|
|
|
16 |
E" |
1173 |
1173 |
0.00 |
|
|
|
16 |
E" |
1173 |
1173 |
0.00 |
|
|
|
17 |
E" |
1074 |
1074 |
0.00 |
|
|
|
17 |
E" |
1074 |
1074 |
0.00 |
|
|
|
18 |
E" |
768 |
768 |
0.00 |
|
|
|
18 |
E" |
768 |
768 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20667.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 20667.4 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 |
-0.263 |
|
|
|
2 |
C |
-0.061 |
|
|
|
3 |
C |
-0.263 |
|
|
|
4 |
C |
-0.263 |
|
|
|
5 |
C |
-0.061 |
|
|
|
6 |
H |
0.152 |
|
|
|
7 |
H |
0.152 |
|
|
|
8 |
H |
0.152 |
|
|
|
9 |
H |
0.152 |
|
|
|
10 |
H |
0.152 |
|
|
|
11 |
H |
0.152 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.426 |
0.000 |
0.000 |
y |
0.000 |
-27.426 |
0.000 |
z |
0.000 |
0.000 |
-36.876 |
|
Traceless |
| x | y | z |
x |
4.725 |
0.000 |
0.000 |
y |
0.000 |
4.725 |
0.000 |
z |
0.000 |
0.000 |
-9.450 |
|
Polar |
3z2-r2 | -18.900 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.522 |
0.000 |
0.000 |
y |
0.000 |
7.549 |
0.000 |
z |
0.000 |
0.000 |
6.088 |
<r2> (average value of r
2) Å
2
<r2> |
82.560 |
(<r2>)1/2 |
9.086 |