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' |
3298 |
3298 |
1.22 |
|
|
|
2 |
A' |
3290 |
3290 |
1.92 |
|
|
|
3 |
A' |
3273 |
3273 |
1.66 |
|
|
|
4 |
A' |
1639 |
1639 |
24.70 |
|
|
|
5 |
A' |
1544 |
1544 |
65.34 |
|
|
|
6 |
A' |
1420 |
1420 |
20.05 |
|
|
|
7 |
A' |
1261 |
1261 |
40.65 |
|
|
|
8 |
A' |
1228 |
1228 |
26.76 |
|
|
|
9 |
A' |
1166 |
1166 |
12.75 |
|
|
|
10 |
A' |
1108 |
1108 |
17.21 |
|
|
|
11 |
A' |
1030 |
1030 |
25.28 |
|
|
|
12 |
A' |
949 |
949 |
33.77 |
|
|
|
13 |
A' |
904 |
904 |
0.76 |
|
|
|
14 |
A' |
497 |
497 |
5.85 |
|
|
|
15 |
A' |
309 |
309 |
0.58 |
|
|
|
16 |
A" |
907 |
907 |
0.01 |
|
|
|
17 |
A" |
833 |
833 |
19.88 |
|
|
|
18 |
A" |
764 |
764 |
66.78 |
|
|
|
19 |
A" |
646 |
646 |
3.87 |
|
|
|
20 |
A" |
616 |
616 |
8.03 |
|
|
|
21 |
A" |
216 |
216 |
2.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13449.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13449.2 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 |
0.076 |
|
|
|
2 |
C |
-0.122 |
|
|
|
3 |
C |
-0.191 |
|
|
|
4 |
C |
0.056 |
|
|
|
5 |
O |
-0.241 |
|
|
|
6 |
Cl |
-0.017 |
|
|
|
7 |
H |
0.150 |
|
|
|
8 |
H |
0.141 |
|
|
|
9 |
H |
0.147 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.324 |
-1.299 |
0.000 |
1.855 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.982 |
0.038 |
0.000 |
y |
0.038 |
-36.212 |
0.000 |
z |
0.000 |
0.000 |
-43.754 |
|
Traceless |
| x | y | z |
x |
1.002 |
0.038 |
0.000 |
y |
0.038 |
5.156 |
0.000 |
z |
0.000 |
0.000 |
-6.157 |
|
Polar |
3z2-r2 | -12.315 |
x2-y2 | -2.770 |
xy | 0.038 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.087 |
-1.323 |
0.000 |
y |
-1.323 |
10.397 |
0.000 |
z |
0.000 |
0.000 |
3.777 |
<r2> (average value of r
2) Å
2
<r2> |
178.859 |
(<r2>)1/2 |
13.374 |