Vibrational Frequencies calculated at wB97X-D/6-31+G**
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' |
3194 |
3042 |
4.64 |
|
|
|
2 |
A' |
3137 |
2988 |
12.32 |
|
|
|
3 |
A' |
1520 |
1448 |
0.76 |
|
|
|
4 |
A' |
1478 |
1408 |
5.99 |
|
|
|
5 |
A' |
1287 |
1226 |
20.66 |
|
|
|
6 |
A' |
1107 |
1054 |
10.28 |
|
|
|
7 |
A' |
686 |
654 |
117.79 |
|
|
|
8 |
A' |
595 |
567 |
14.70 |
|
|
|
9 |
A' |
310 |
296 |
13.71 |
|
|
|
10 |
A" |
3309 |
3151 |
4.64 |
|
|
|
11 |
A" |
3208 |
3055 |
2.22 |
|
|
|
12 |
A" |
1272 |
1212 |
0.02 |
|
|
|
13 |
A" |
1088 |
1037 |
0.86 |
|
|
|
14 |
A" |
802 |
764 |
1.82 |
|
|
|
15 |
A" |
231 |
220 |
1.61 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11612.5 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 11058.6 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.249 |
|
|
|
2 |
C |
-0.461 |
|
|
|
3 |
Cl |
-0.066 |
|
|
|
4 |
H |
0.176 |
|
|
|
5 |
H |
0.176 |
|
|
|
6 |
H |
0.213 |
|
|
|
7 |
H |
0.213 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.040 |
1.960 |
0.000 |
2.219 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.767 |
0.932 |
0.000 |
y |
0.932 |
-26.641 |
0.000 |
z |
0.000 |
0.000 |
-25.022 |
|
Traceless |
| x | y | z |
x |
0.064 |
0.932 |
0.000 |
y |
0.932 |
-1.246 |
0.000 |
z |
0.000 |
0.000 |
1.182 |
|
Polar |
3z2-r2 | 2.363 |
x2-y2 | 0.874 |
xy | 0.932 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.934 |
-1.183 |
0.000 |
y |
-1.183 |
5.745 |
0.000 |
z |
0.000 |
0.000 |
4.344 |
<r2> (average value of r
2) Å
2
<r2> |
74.361 |
(<r2>)1/2 |
8.623 |