Vibrational Frequencies calculated at wB97X-D/6-31G*
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' |
3162 |
2999 |
23.10 |
|
|
|
2 |
A' |
3132 |
2971 |
13.94 |
|
|
|
3 |
A' |
3082 |
2923 |
15.90 |
|
|
|
4 |
A' |
1537 |
1458 |
3.52 |
|
|
|
5 |
A' |
1529 |
1450 |
1.76 |
|
|
|
6 |
A' |
1451 |
1376 |
7.61 |
|
|
|
7 |
A' |
1350 |
1281 |
40.17 |
|
|
|
8 |
A' |
1110 |
1053 |
1.51 |
|
|
|
9 |
A' |
1008 |
956 |
20.05 |
|
|
|
10 |
A' |
695 |
659 |
28.18 |
|
|
|
11 |
A' |
341 |
323 |
3.00 |
|
|
|
12 |
A" |
3199 |
3035 |
19.49 |
|
|
|
13 |
A" |
3171 |
3008 |
4.43 |
|
|
|
14 |
A" |
1517 |
1439 |
8.39 |
|
|
|
15 |
A" |
1296 |
1230 |
0.61 |
|
|
|
16 |
A" |
1103 |
1046 |
0.00 |
|
|
|
17 |
A" |
805 |
763 |
3.93 |
|
|
|
18 |
A" |
245 |
233 |
0.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14867.0 cm
-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 14101.4 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 wB97X-D/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.495 |
|
|
|
2 |
C |
-0.398 |
|
|
|
3 |
H |
0.177 |
|
|
|
4 |
H |
0.191 |
|
|
|
5 |
H |
0.191 |
|
|
|
6 |
Cl |
-0.095 |
|
|
|
7 |
H |
0.214 |
|
|
|
8 |
H |
0.214 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.216 |
1.935 |
0.000 |
2.285 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.620 |
-0.368 |
0.000 |
y |
-0.368 |
-25.433 |
0.000 |
z |
0.000 |
0.000 |
-25.934 |
|
Traceless |
| x | y | z |
x |
-0.936 |
-0.368 |
0.000 |
y |
-0.368 |
0.844 |
0.000 |
z |
0.000 |
0.000 |
0.092 |
|
Polar |
3z2-r2 | 0.185 |
x2-y2 | -1.186 |
xy | -0.368 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.785 |
0.943 |
0.000 |
y |
0.943 |
5.233 |
0.000 |
z |
0.000 |
0.000 |
3.839 |
<r2> (average value of r
2) Å
2
<r2> |
79.242 |
(<r2>)1/2 |
8.902 |