Vibrational Frequencies calculated at HF/6-311+G(3df,2p)
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 |
3359 |
3052 |
1.23 |
|
|
|
2 |
A1 |
3345 |
3039 |
16.56 |
|
|
|
3 |
A1 |
3318 |
3015 |
0.15 |
|
|
|
4 |
A1 |
1763 |
1602 |
27.23 |
|
|
|
5 |
A1 |
1635 |
1486 |
46.42 |
|
|
|
6 |
A1 |
1284 |
1167 |
0.07 |
|
|
|
7 |
A1 |
1187 |
1079 |
41.76 |
|
|
|
8 |
A1 |
1105 |
1004 |
14.46 |
|
|
|
9 |
A1 |
1060 |
964 |
8.31 |
|
|
|
10 |
A1 |
758 |
689 |
23.11 |
|
|
|
11 |
A1 |
447 |
406 |
3.64 |
|
|
|
12 |
A2 |
1105 |
1004 |
0.00 |
|
|
|
13 |
A2 |
943 |
857 |
0.00 |
|
|
|
14 |
A2 |
454 |
413 |
0.00 |
|
|
|
15 |
B1 |
1121 |
1019 |
0.08 |
|
|
|
16 |
B1 |
1032 |
938 |
3.41 |
|
|
|
17 |
B1 |
835 |
759 |
77.41 |
|
|
|
18 |
B1 |
750 |
681 |
17.80 |
|
|
|
19 |
B1 |
527 |
478 |
9.00 |
|
|
|
20 |
B1 |
208 |
189 |
0.16 |
|
|
|
21 |
B2 |
3357 |
3050 |
7.82 |
|
|
|
22 |
B2 |
3330 |
3025 |
10.20 |
|
|
|
23 |
B2 |
1759 |
1598 |
2.68 |
|
|
|
24 |
B2 |
1592 |
1446 |
8.01 |
|
|
|
25 |
B2 |
1450 |
1317 |
0.58 |
|
|
|
26 |
B2 |
1313 |
1193 |
0.50 |
|
|
|
27 |
B2 |
1186 |
1078 |
2.01 |
|
|
|
28 |
B2 |
1160 |
1054 |
1.04 |
|
|
|
29 |
B2 |
670 |
608 |
0.17 |
|
|
|
30 |
B2 |
321 |
292 |
0.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21187.2 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 19250.7 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 HF/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
-0.230 |
|
|
|
2 |
C |
1.043 |
|
|
|
3 |
C |
-0.609 |
|
|
|
4 |
C |
-0.609 |
|
|
|
5 |
C |
0.076 |
|
|
|
6 |
C |
0.076 |
|
|
|
7 |
C |
-0.387 |
|
|
|
8 |
H |
0.138 |
|
|
|
9 |
H |
0.138 |
|
|
|
10 |
H |
0.119 |
|
|
|
11 |
H |
0.119 |
|
|
|
12 |
H |
0.124 |
|
|
|
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 |
-1.946 |
1.946 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-52.282 |
0.000 |
0.000 |
y |
0.000 |
-42.439 |
0.000 |
z |
0.000 |
0.000 |
-46.596 |
|
Traceless |
| x | y | z |
x |
-7.765 |
0.000 |
0.000 |
y |
0.000 |
7.000 |
0.000 |
z |
0.000 |
0.000 |
0.765 |
|
Polar |
3z2-r2 | 1.530 |
x2-y2 | -9.843 |
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 |
7.555 |
0.000 |
0.000 |
y |
0.000 |
12.322 |
0.000 |
z |
0.000 |
0.000 |
15.429 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |