Vibrational Frequencies calculated at B3LYP/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' |
3247 |
3137 |
4.13 |
|
|
|
2 |
A' |
3161 |
3054 |
1.04 |
|
|
|
3 |
A' |
3105 |
3001 |
30.26 |
|
|
|
4 |
A' |
3040 |
2938 |
24.13 |
|
|
|
5 |
A' |
3029 |
2927 |
15.25 |
|
|
|
6 |
A' |
1707 |
1650 |
46.16 |
|
|
|
7 |
A' |
1529 |
1477 |
5.39 |
|
|
|
8 |
A' |
1493 |
1443 |
8.78 |
|
|
|
9 |
A' |
1440 |
1391 |
3.08 |
|
|
|
10 |
A' |
1421 |
1373 |
4.95 |
|
|
|
11 |
A' |
1385 |
1338 |
6.64 |
|
|
|
12 |
A' |
1149 |
1111 |
67.40 |
|
|
|
13 |
A' |
1082 |
1045 |
2.25 |
|
|
|
14 |
A' |
1020 |
985 |
1.58 |
|
|
|
15 |
A' |
867 |
837 |
12.30 |
|
|
|
16 |
A' |
668 |
645 |
38.51 |
|
|
|
17 |
A' |
427 |
413 |
2.24 |
|
|
|
18 |
A' |
360 |
348 |
3.20 |
|
|
|
19 |
A' |
253 |
244 |
0.25 |
|
|
|
20 |
A" |
3105 |
3001 |
37.81 |
|
|
|
21 |
A" |
3050 |
2947 |
7.96 |
|
|
|
22 |
A" |
1519 |
1468 |
9.55 |
|
|
|
23 |
A" |
1308 |
1264 |
0.38 |
|
|
|
24 |
A" |
1123 |
1086 |
0.95 |
|
|
|
25 |
A" |
899 |
868 |
50.79 |
|
|
|
26 |
A" |
813 |
785 |
0.43 |
|
|
|
27 |
A" |
703 |
680 |
0.03 |
|
|
|
28 |
A" |
443 |
428 |
9.24 |
|
|
|
29 |
A" |
267 |
258 |
0.09 |
|
|
|
30 |
A" |
103 |
100 |
0.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21856.9 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 21120.3 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 B3LYP/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.648 |
|
|
-0.164 |
2 |
H |
0.220 |
|
|
0.044 |
3 |
H |
0.218 |
|
|
0.046 |
4 |
H |
0.218 |
|
|
0.046 |
5 |
C |
-0.380 |
|
|
0.185 |
6 |
H |
0.235 |
|
|
-0.000 |
7 |
H |
0.235 |
|
|
-0.000 |
8 |
C |
-0.387 |
|
|
-0.430 |
9 |
H |
0.221 |
|
|
0.178 |
10 |
C |
-0.078 |
|
|
0.048 |
11 |
Cl |
-0.085 |
|
|
-0.149 |
12 |
H |
0.232 |
|
|
0.195 |
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.972 |
-0.410 |
0.000 |
2.014 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
2.046 |
-0.383 |
0.000 |
2.082 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.715 |
0.141 |
0.000 |
y |
0.141 |
-36.417 |
0.000 |
z |
0.000 |
0.000 |
-40.277 |
|
Traceless |
| x | y | z |
x |
-1.369 |
0.141 |
0.000 |
y |
0.141 |
3.579 |
0.000 |
z |
0.000 |
0.000 |
-2.211 |
|
Polar |
3z2-r2 | -4.422 |
x2-y2 | -3.299 |
xy | 0.141 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.315 |
0.386 |
0.000 |
y |
0.386 |
8.959 |
0.000 |
z |
0.000 |
0.000 |
5.284 |
<r2> (average value of r
2) Å
2
<r2> |
182.758 |
(<r2>)1/2 |
13.519 |