Vibrational Frequencies calculated at HF/CEP-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 |
3354 |
3023 |
31.55 |
78.69 |
0.74 |
0.85 |
2 |
A1 |
3240 |
2921 |
40.66 |
330.64 |
0.01 |
0.02 |
3 |
A1 |
1623 |
1463 |
3.11 |
25.03 |
0.75 |
0.86 |
4 |
A1 |
1576 |
1421 |
3.19 |
0.76 |
0.56 |
0.72 |
5 |
A1 |
1305 |
1176 |
56.30 |
5.03 |
0.33 |
0.49 |
6 |
A1 |
993 |
895 |
10.91 |
14.25 |
0.74 |
0.85 |
7 |
A1 |
560 |
505 |
31.37 |
29.92 |
0.05 |
0.10 |
8 |
A1 |
377 |
340 |
1.25 |
6.60 |
0.42 |
0.59 |
9 |
A1 |
260 |
235 |
1.69 |
7.58 |
0.68 |
0.81 |
10 |
A2 |
3325 |
2997 |
0.00 |
9.22 |
0.75 |
0.86 |
11 |
A2 |
1618 |
1458 |
0.00 |
28.04 |
0.75 |
0.86 |
12 |
A2 |
1136 |
1024 |
0.00 |
6.96 |
0.75 |
0.86 |
13 |
A2 |
293 |
264 |
0.00 |
2.80 |
0.75 |
0.86 |
14 |
A2 |
271 |
244 |
0.00 |
0.04 |
0.75 |
0.86 |
15 |
B1 |
3333 |
3005 |
60.89 |
152.70 |
0.75 |
0.86 |
16 |
B1 |
1634 |
1473 |
13.82 |
0.10 |
0.75 |
0.86 |
17 |
B1 |
1257 |
1133 |
137.74 |
3.72 |
0.75 |
0.86 |
18 |
B1 |
679 |
612 |
162.19 |
28.54 |
0.75 |
0.86 |
19 |
B1 |
377 |
340 |
3.24 |
6.39 |
0.75 |
0.86 |
20 |
B1 |
303 |
274 |
0.03 |
0.00 |
0.75 |
0.86 |
21 |
B2 |
3350 |
3020 |
20.03 |
51.18 |
0.75 |
0.86 |
22 |
B2 |
3236 |
2917 |
15.33 |
0.01 |
0.75 |
0.86 |
23 |
B2 |
1610 |
1451 |
6.63 |
0.11 |
0.75 |
0.86 |
24 |
B2 |
1560 |
1406 |
8.99 |
2.97 |
0.75 |
0.86 |
25 |
B2 |
1335 |
1203 |
7.70 |
0.90 |
0.75 |
0.86 |
26 |
B2 |
1052 |
949 |
0.90 |
2.77 |
0.75 |
0.86 |
27 |
B2 |
399 |
359 |
6.42 |
3.26 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 20027.7 cm
-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 18053.0 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 HF/CEP-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.340 |
|
|
|
2 |
Cl |
-0.057 |
|
|
|
3 |
Cl |
-0.057 |
|
|
|
4 |
C |
-0.209 |
|
|
|
5 |
C |
-0.209 |
|
|
|
6 |
H |
0.174 |
|
|
|
7 |
H |
0.174 |
|
|
|
8 |
H |
0.131 |
|
|
|
9 |
H |
0.131 |
|
|
|
10 |
H |
0.131 |
|
|
|
11 |
H |
0.131 |
|
|
|
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 |
3.528 |
3.528 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-48.819 |
0.000 |
0.000 |
y |
0.000 |
-41.919 |
0.000 |
z |
0.000 |
0.000 |
-43.503 |
|
Traceless |
| x | y | z |
x |
-6.108 |
0.000 |
0.000 |
y |
0.000 |
4.242 |
0.000 |
z |
0.000 |
0.000 |
1.866 |
|
Polar |
3z2-r2 | 3.732 |
x2-y2 | -6.900 |
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 |
9.067 |
0.000 |
0.000 |
y |
0.000 |
5.346 |
0.000 |
z |
0.000 |
0.000 |
6.953 |
<r2> (average value of r
2) Å
2
<r2> |
126.295 |
(<r2>)1/2 |
11.238 |