Vibrational Frequencies calculated at B2PLYP/cc-pVDZ
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 |
3184 |
3050 |
6.54 |
77.55 |
0.73 |
0.85 |
2 |
A1 |
3076 |
2945 |
11.72 |
249.72 |
0.01 |
0.01 |
3 |
A1 |
1476 |
1414 |
2.62 |
17.42 |
0.75 |
0.86 |
4 |
A1 |
1413 |
1353 |
4.22 |
1.08 |
0.44 |
0.61 |
5 |
A1 |
1184 |
1134 |
38.80 |
1.30 |
0.42 |
0.59 |
6 |
A1 |
936 |
897 |
9.90 |
6.40 |
0.72 |
0.84 |
7 |
A1 |
563 |
539 |
17.30 |
13.74 |
0.04 |
0.07 |
8 |
A1 |
365 |
349 |
0.91 |
2.63 |
0.37 |
0.54 |
9 |
A1 |
256 |
245 |
1.14 |
4.42 |
0.65 |
0.79 |
10 |
A2 |
3159 |
3025 |
0.00 |
12.73 |
0.75 |
0.86 |
11 |
A2 |
1465 |
1403 |
0.00 |
21.05 |
0.75 |
0.86 |
12 |
A2 |
1021 |
978 |
0.00 |
1.12 |
0.75 |
0.86 |
13 |
A2 |
285 |
273 |
0.00 |
1.86 |
0.75 |
0.86 |
14 |
A2 |
273 |
262 |
0.00 |
0.02 |
0.75 |
0.86 |
15 |
B1 |
3165 |
3031 |
18.04 |
136.83 |
0.75 |
0.86 |
16 |
B1 |
1487 |
1424 |
5.04 |
0.00 |
0.75 |
0.86 |
17 |
B1 |
1136 |
1088 |
80.75 |
2.05 |
0.75 |
0.86 |
18 |
B1 |
659 |
631 |
95.80 |
11.72 |
0.75 |
0.86 |
19 |
B1 |
363 |
348 |
3.49 |
2.12 |
0.75 |
0.86 |
20 |
B1 |
308 |
295 |
0.00 |
0.02 |
0.75 |
0.86 |
21 |
B2 |
3183 |
3048 |
4.09 |
42.82 |
0.75 |
0.86 |
22 |
B2 |
3072 |
2942 |
4.58 |
0.86 |
0.75 |
0.86 |
23 |
B2 |
1461 |
1400 |
3.41 |
0.02 |
0.75 |
0.86 |
24 |
B2 |
1398 |
1339 |
11.81 |
2.28 |
0.75 |
0.86 |
25 |
B2 |
1228 |
1176 |
8.58 |
0.49 |
0.75 |
0.86 |
26 |
B2 |
954 |
913 |
0.00 |
1.25 |
0.75 |
0.86 |
27 |
B2 |
392 |
375 |
3.86 |
1.64 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 18729.8 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 17937.5 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.338 |
|
|
|
2 |
Cl |
-0.064 |
|
|
|
3 |
Cl |
-0.064 |
|
|
|
4 |
C |
0.084 |
|
|
|
5 |
C |
0.084 |
|
|
|
6 |
H |
0.056 |
|
|
|
7 |
H |
0.056 |
|
|
|
8 |
H |
0.047 |
|
|
|
9 |
H |
0.047 |
|
|
|
10 |
H |
0.047 |
|
|
|
11 |
H |
0.047 |
|
|
|
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 |
2.311 |
2.311 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-47.085 |
0.000 |
0.000 |
y |
0.000 |
-43.382 |
0.000 |
z |
0.000 |
0.000 |
-43.807 |
|
Traceless |
| x | y | z |
x |
-3.490 |
0.000 |
0.000 |
y |
0.000 |
2.064 |
0.000 |
z |
0.000 |
0.000 |
1.426 |
|
Polar |
3z2-r2 | 2.852 |
x2-y2 | -3.702 |
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 |
9.002 |
0.000 |
0.000 |
y |
0.000 |
6.869 |
0.000 |
z |
0.000 |
0.000 |
7.815 |
<r2> (average value of r
2) Å
2
<r2> |
189.345 |
(<r2>)1/2 |
13.760 |