Vibrational Frequencies calculated at B97D3/Def2TZVPP
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 |
3098 |
3056 |
9.43 |
75.84 |
0.71 |
0.83 |
2 |
A1 |
3001 |
2960 |
16.29 |
305.21 |
0.00 |
0.01 |
3 |
A1 |
1460 |
1440 |
2.94 |
9.93 |
0.74 |
0.85 |
4 |
A1 |
1392 |
1373 |
4.36 |
0.91 |
0.17 |
0.29 |
5 |
A1 |
1150 |
1134 |
34.28 |
1.57 |
0.35 |
0.52 |
6 |
A1 |
888 |
876 |
13.13 |
5.68 |
0.71 |
0.83 |
7 |
A1 |
534 |
527 |
18.03 |
15.28 |
0.03 |
0.05 |
8 |
A1 |
357 |
352 |
1.75 |
2.92 |
0.29 |
0.45 |
9 |
A1 |
246 |
243 |
0.88 |
3.84 |
0.60 |
0.75 |
10 |
A2 |
3068 |
3026 |
0.00 |
16.99 |
0.75 |
0.86 |
11 |
A2 |
1450 |
1430 |
0.00 |
11.98 |
0.75 |
0.86 |
12 |
A2 |
1004 |
991 |
0.00 |
0.63 |
0.75 |
0.86 |
13 |
A2 |
279 |
275 |
0.00 |
1.59 |
0.75 |
0.86 |
14 |
A2 |
263 |
259 |
0.00 |
0.03 |
0.75 |
0.86 |
15 |
B1 |
3074 |
3032 |
25.18 |
128.56 |
0.75 |
0.86 |
16 |
B1 |
1472 |
1452 |
4.28 |
0.29 |
0.75 |
0.86 |
17 |
B1 |
1106 |
1091 |
72.53 |
2.86 |
0.75 |
0.86 |
18 |
B1 |
584 |
576 |
105.91 |
10.95 |
0.75 |
0.86 |
19 |
B1 |
352 |
348 |
7.58 |
2.32 |
0.75 |
0.86 |
20 |
B1 |
296 |
292 |
0.00 |
0.01 |
0.75 |
0.86 |
21 |
B2 |
3097 |
3055 |
6.99 |
35.82 |
0.75 |
0.86 |
22 |
B2 |
2996 |
2955 |
6.26 |
5.41 |
0.75 |
0.86 |
23 |
B2 |
1445 |
1425 |
3.81 |
0.15 |
0.75 |
0.86 |
24 |
B2 |
1376 |
1357 |
13.22 |
1.28 |
0.75 |
0.86 |
25 |
B2 |
1180 |
1164 |
9.64 |
0.62 |
0.75 |
0.86 |
26 |
B2 |
929 |
916 |
0.22 |
0.74 |
0.75 |
0.86 |
27 |
B2 |
384 |
379 |
2.84 |
1.24 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 18241.5 cm
-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 17991.6 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 B97D3/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.217 |
|
|
|
2 |
Cl |
-0.154 |
|
|
|
3 |
Cl |
-0.154 |
|
|
|
4 |
C |
-0.171 |
|
|
|
5 |
C |
-0.171 |
|
|
|
6 |
H |
0.083 |
|
|
|
7 |
H |
0.083 |
|
|
|
8 |
H |
0.067 |
|
|
|
9 |
H |
0.067 |
|
|
|
10 |
H |
0.067 |
|
|
|
11 |
H |
0.067 |
|
|
|
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 |
2.318 |
2.318 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-47.059 |
0.000 |
0.000 |
y |
0.000 |
-43.143 |
0.000 |
z |
0.000 |
0.000 |
-43.629 |
|
Traceless |
| x | y | z |
x |
-3.673 |
0.000 |
0.000 |
y |
0.000 |
2.201 |
0.000 |
z |
0.000 |
0.000 |
1.472 |
|
Polar |
3z2-r2 | 2.944 |
x2-y2 | -3.916 |
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 |
10.482 |
0.000 |
0.000 |
y |
0.000 |
8.498 |
0.000 |
z |
0.000 |
0.000 |
9.350 |
<r2> (average value of r
2) Å
2
<r2> |
189.295 |
(<r2>)1/2 |
13.758 |