Vibrational Frequencies calculated at B97D3/6-31G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3120 |
3059 |
9.80 |
80.70 |
0.72 |
0.84 |
2 |
A1 |
3017 |
2958 |
15.89 |
237.01 |
0.01 |
0.01 |
3 |
A1 |
1490 |
1461 |
1.52 |
25.53 |
0.75 |
0.86 |
4 |
A1 |
1418 |
1391 |
4.01 |
4.53 |
0.24 |
0.39 |
5 |
A1 |
1167 |
1144 |
40.10 |
1.11 |
0.02 |
0.05 |
6 |
A1 |
898 |
881 |
13.99 |
7.03 |
0.74 |
0.85 |
7 |
A1 |
534 |
523 |
21.97 |
15.06 |
0.04 |
0.08 |
8 |
A1 |
360 |
353 |
1.99 |
3.36 |
0.28 |
0.44 |
9 |
A1 |
249 |
244 |
1.05 |
4.84 |
0.61 |
0.76 |
10 |
A2 |
3088 |
3028 |
0.00 |
14.81 |
0.75 |
0.86 |
11 |
A2 |
1479 |
1450 |
0.00 |
27.82 |
0.75 |
0.86 |
12 |
A2 |
1019 |
999 |
0.00 |
3.05 |
0.75 |
0.86 |
13 |
A2 |
283 |
278 |
0.00 |
1.19 |
0.75 |
0.86 |
14 |
A2 |
273 |
268 |
0.00 |
0.27 |
0.75 |
0.86 |
15 |
B1 |
3095 |
3034 |
27.41 |
141.37 |
0.75 |
0.86 |
16 |
B1 |
1502 |
1472 |
5.44 |
0.12 |
0.75 |
0.86 |
17 |
B1 |
1125 |
1103 |
87.33 |
0.53 |
0.75 |
0.86 |
18 |
B1 |
589 |
577 |
123.95 |
12.01 |
0.75 |
0.86 |
19 |
B1 |
355 |
348 |
8.14 |
2.38 |
0.75 |
0.86 |
20 |
B1 |
309 |
303 |
0.00 |
0.00 |
0.75 |
0.86 |
21 |
B2 |
3119 |
3058 |
7.84 |
40.25 |
0.75 |
0.86 |
22 |
B2 |
3012 |
2953 |
6.30 |
2.80 |
0.75 |
0.86 |
23 |
B2 |
1475 |
1446 |
3.90 |
0.12 |
0.75 |
0.86 |
24 |
B2 |
1401 |
1374 |
11.46 |
7.31 |
0.75 |
0.86 |
25 |
B2 |
1197 |
1174 |
12.65 |
0.03 |
0.75 |
0.86 |
26 |
B2 |
940 |
922 |
0.05 |
1.45 |
0.75 |
0.86 |
27 |
B2 |
385 |
378 |
4.12 |
1.62 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 18450.4 cm
-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 18088.7 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 B97D3/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.170 |
|
|
|
2 |
Cl |
-0.036 |
|
|
|
3 |
Cl |
-0.036 |
|
|
|
4 |
C |
-0.430 |
|
|
|
5 |
C |
-0.430 |
|
|
|
6 |
H |
0.194 |
|
|
|
7 |
H |
0.194 |
|
|
|
8 |
H |
0.179 |
|
|
|
9 |
H |
0.179 |
|
|
|
10 |
H |
0.179 |
|
|
|
11 |
H |
0.179 |
|
|
|
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 |
2.525 |
2.525 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-46.943 |
0.000 |
0.000 |
y |
0.000 |
-42.596 |
0.000 |
z |
0.000 |
0.000 |
-43.213 |
|
Traceless |
| x | y | z |
x |
-4.038 |
0.000 |
0.000 |
y |
0.000 |
2.482 |
0.000 |
z |
0.000 |
0.000 |
1.556 |
|
Polar |
3z2-r2 | 3.113 |
x2-y2 | -4.347 |
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 |
9.198 |
0.000 |
0.000 |
y |
0.000 |
6.716 |
0.000 |
z |
0.000 |
0.000 |
7.860 |
<r2> (average value of r
2) Å
2
<r2> |
190.861 |
(<r2>)1/2 |
13.815 |