Vibrational Frequencies calculated at M06-2X/3-21G
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 |
3209 |
3076 |
0.65 |
88.20 |
0.08 |
0.15 |
2 |
A1 |
1493 |
1431 |
0.09 |
13.46 |
0.74 |
0.85 |
3 |
A1 |
657 |
630 |
16.69 |
20.01 |
0.13 |
0.23 |
4 |
A1 |
262 |
252 |
1.16 |
9.94 |
0.60 |
0.75 |
5 |
A2 |
1176 |
1127 |
0.00 |
17.95 |
0.75 |
0.86 |
6 |
B1 |
3306 |
3169 |
1.50 |
51.14 |
0.75 |
0.86 |
7 |
B1 |
881 |
845 |
2.53 |
6.00 |
0.75 |
0.86 |
8 |
B2 |
1301 |
1247 |
37.99 |
2.58 |
0.75 |
0.86 |
9 |
B2 |
711 |
682 |
129.53 |
10.93 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6497.9 cm
-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 6229.5 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/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.728 |
|
|
|
2 |
H |
0.316 |
|
|
|
3 |
H |
0.316 |
|
|
|
4 |
Cl |
0.048 |
|
|
|
5 |
Cl |
0.048 |
|
|
|
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 |
2.279 |
2.279 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.585 |
0.000 |
0.000 |
y |
0.000 |
-35.856 |
0.000 |
z |
0.000 |
0.000 |
-29.943 |
|
Traceless |
| x | y | z |
x |
1.314 |
0.000 |
0.000 |
y |
0.000 |
-5.092 |
0.000 |
z |
0.000 |
0.000 |
3.778 |
|
Polar |
3z2-r2 | 7.555 |
x2-y2 | 4.271 |
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 |
2.172 |
0.000 |
0.000 |
y |
0.000 |
6.263 |
0.000 |
z |
0.000 |
0.000 |
3.352 |
<r2> (average value of r
2) Å
2
<r2> |
110.388 |
(<r2>)1/2 |
10.507 |