Vibrational Frequencies calculated at B2PLYP/TZVP
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' |
3495 |
3335 |
67.52 |
|
|
|
2 |
A' |
3177 |
3032 |
0.39 |
|
|
|
3 |
A' |
2203 |
2103 |
17.81 |
|
|
|
4 |
A' |
1283 |
1225 |
38.44 |
|
|
|
5 |
A' |
1014 |
968 |
53.82 |
|
|
|
6 |
A' |
709 |
676 |
52.16 |
|
|
|
7 |
A' |
639 |
610 |
20.07 |
|
|
|
8 |
A' |
445 |
424 |
5.35 |
|
|
|
9 |
A' |
268 |
256 |
0.40 |
|
|
|
10 |
A' |
189 |
181 |
3.07 |
|
|
|
11 |
A" |
1245 |
1188 |
24.68 |
|
|
|
12 |
A" |
741 |
707 |
205.40 |
|
|
|
13 |
A" |
623 |
595 |
7.88 |
|
|
|
14 |
A" |
431 |
411 |
0.00 |
|
|
|
15 |
A" |
129 |
123 |
1.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8295.1 cm
-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 7916.9 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 B2PLYP/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.063 |
|
|
|
2 |
C |
-0.071 |
|
|
|
3 |
C |
-0.132 |
|
|
|
4 |
Cl |
-0.060 |
|
|
|
5 |
Cl |
-0.060 |
|
|
|
6 |
H |
0.185 |
|
|
|
7 |
H |
0.201 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.236 |
1.957 |
0.000 |
1.972 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.992 |
-2.708 |
0.000 |
y |
-2.708 |
-39.780 |
0.000 |
z |
0.000 |
0.000 |
-44.989 |
|
Traceless |
| x | y | z |
x |
3.393 |
-2.708 |
0.000 |
y |
-2.708 |
2.210 |
0.000 |
z |
0.000 |
0.000 |
-5.603 |
|
Polar |
3z2-r2 | -11.206 |
x2-y2 | 0.788 |
xy | -2.708 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.027 |
-2.475 |
0.000 |
y |
-2.475 |
8.257 |
0.000 |
z |
0.000 |
0.000 |
8.067 |
<r2> (average value of r
2) Å
2
<r2> |
193.365 |
(<r2>)1/2 |
13.906 |