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 |
3179 |
3047 |
0.81 |
65.14 |
0.75 |
0.85 |
2 |
A1 |
3092 |
2964 |
3.54 |
194.81 |
0.01 |
0.01 |
3 |
A1 |
1550 |
1486 |
3.89 |
29.38 |
0.75 |
0.86 |
4 |
A1 |
1481 |
1420 |
11.53 |
3.22 |
0.44 |
0.61 |
5 |
A1 |
1229 |
1178 |
48.86 |
2.77 |
0.06 |
0.12 |
6 |
A1 |
942 |
903 |
11.46 |
9.01 |
0.70 |
0.82 |
7 |
A1 |
548 |
526 |
21.06 |
19.13 |
0.05 |
0.10 |
8 |
A1 |
368 |
353 |
1.12 |
2.93 |
0.35 |
0.51 |
9 |
A1 |
242 |
232 |
1.96 |
6.07 |
0.68 |
0.81 |
10 |
A2 |
3162 |
3031 |
0.00 |
10.36 |
0.75 |
0.86 |
11 |
A2 |
1536 |
1473 |
0.00 |
32.69 |
0.75 |
0.86 |
12 |
A2 |
1071 |
1027 |
0.00 |
2.86 |
0.75 |
0.86 |
13 |
A2 |
286 |
274 |
0.00 |
1.91 |
0.75 |
0.86 |
14 |
A2 |
276 |
264 |
0.00 |
0.16 |
0.75 |
0.86 |
15 |
B1 |
3167 |
3036 |
3.58 |
119.21 |
0.75 |
0.86 |
16 |
B1 |
1558 |
1494 |
12.90 |
0.00 |
0.75 |
0.86 |
17 |
B1 |
1187 |
1138 |
112.56 |
2.41 |
0.75 |
0.86 |
18 |
B1 |
672 |
644 |
102.76 |
18.89 |
0.75 |
0.86 |
19 |
B1 |
359 |
344 |
1.71 |
2.43 |
0.75 |
0.86 |
20 |
B1 |
304 |
292 |
0.01 |
0.00 |
0.75 |
0.86 |
21 |
B2 |
3178 |
3047 |
1.06 |
33.57 |
0.75 |
0.86 |
22 |
B2 |
3088 |
2960 |
0.29 |
1.09 |
0.75 |
0.86 |
23 |
B2 |
1534 |
1471 |
8.09 |
0.04 |
0.75 |
0.86 |
24 |
B2 |
1467 |
1406 |
30.73 |
7.33 |
0.75 |
0.86 |
25 |
B2 |
1247 |
1196 |
15.80 |
0.56 |
0.75 |
0.86 |
26 |
B2 |
997 |
956 |
0.25 |
0.93 |
0.75 |
0.86 |
27 |
B2 |
377 |
361 |
4.44 |
2.64 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 19047.9 cm
-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 18261.3 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/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.507 |
|
|
|
2 |
Cl |
0.047 |
|
|
|
3 |
Cl |
0.047 |
|
|
|
4 |
C |
-0.506 |
|
|
|
5 |
C |
-0.506 |
|
|
|
6 |
H |
0.248 |
|
|
|
7 |
H |
0.248 |
|
|
|
8 |
H |
0.232 |
|
|
|
9 |
H |
0.232 |
|
|
|
10 |
H |
0.232 |
|
|
|
11 |
H |
0.232 |
|
|
|
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 |
3.098 |
3.098 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-49.151 |
0.000 |
0.000 |
y |
0.000 |
-43.131 |
0.000 |
z |
0.000 |
0.000 |
-44.333 |
|
Traceless |
| x | y | z |
x |
-5.419 |
0.000 |
0.000 |
y |
0.000 |
3.611 |
0.000 |
z |
0.000 |
0.000 |
1.808 |
|
Polar |
3z2-r2 | 3.616 |
x2-y2 | -6.020 |
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 |
8.640 |
0.000 |
0.000 |
y |
0.000 |
5.512 |
0.000 |
z |
0.000 |
0.000 |
7.020 |
<r2> (average value of r
2) Å
2
<r2> |
193.951 |
(<r2>)1/2 |
13.927 |