Vibrational Frequencies calculated at M06-2X/STO-3G
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' |
3380 |
3380 |
1.24 |
|
|
|
2 |
A' |
3373 |
3373 |
5.74 |
|
|
|
3 |
A' |
1455 |
1455 |
19.03 |
|
|
|
4 |
A' |
1298 |
1298 |
20.12 |
|
|
|
5 |
A' |
1196 |
1196 |
38.62 |
|
|
|
6 |
A' |
1076 |
1076 |
6.39 |
|
|
|
7 |
A' |
852 |
852 |
26.43 |
|
|
|
8 |
A' |
556 |
556 |
8.82 |
|
|
|
9 |
A' |
390 |
390 |
8.78 |
|
|
|
10 |
A' |
324 |
324 |
11.06 |
|
|
|
11 |
A' |
226 |
226 |
3.09 |
|
|
|
12 |
A" |
1471 |
1471 |
17.05 |
|
|
|
13 |
A" |
1341 |
1341 |
24.78 |
|
|
|
14 |
A" |
1281 |
1281 |
21.53 |
|
|
|
15 |
A" |
963 |
963 |
78.76 |
|
|
|
16 |
A" |
393 |
393 |
0.73 |
|
|
|
17 |
A" |
151 |
151 |
0.44 |
|
|
|
18 |
A" |
76 |
76 |
1.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9900.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9900.3 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/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.013 |
|
|
|
2 |
C |
0.176 |
|
|
|
3 |
H |
0.138 |
|
|
|
4 |
H |
0.095 |
|
|
|
5 |
Cl |
-0.105 |
|
|
|
6 |
Cl |
-0.105 |
|
|
|
7 |
F |
-0.092 |
|
|
|
8 |
F |
-0.092 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.321 |
1.306 |
0.000 |
1.345 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-40.330 |
-0.808 |
0.000 |
y |
-0.808 |
-46.321 |
0.000 |
z |
0.000 |
0.000 |
-47.507 |
|
Traceless |
| x | y | z |
x |
6.583 |
-0.808 |
0.000 |
y |
-0.808 |
-2.402 |
0.000 |
z |
0.000 |
0.000 |
-4.181 |
|
Polar |
3z2-r2 | -8.362 |
x2-y2 | 5.991 |
xy | -0.808 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.833 |
0.296 |
0.000 |
y |
0.296 |
3.009 |
0.000 |
z |
0.000 |
0.000 |
4.634 |
<r2> (average value of r
2) Å
2
<r2> |
252.761 |
(<r2>)1/2 |
15.898 |