Vibrational Frequencies calculated at LSDA/6-311G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3071 |
3021 |
14.10 |
|
|
|
2 |
A' |
3058 |
3008 |
6.31 |
|
|
|
3 |
A' |
3055 |
3005 |
3.22 |
|
|
|
4 |
A' |
2963 |
2915 |
17.08 |
|
|
|
5 |
A' |
2959 |
2911 |
15.31 |
|
|
|
6 |
A' |
1731 |
1703 |
14.08 |
|
|
|
7 |
A' |
1436 |
1413 |
16.97 |
|
|
|
8 |
A' |
1425 |
1402 |
1.91 |
|
|
|
9 |
A' |
1361 |
1339 |
18.18 |
|
|
|
10 |
A' |
1358 |
1336 |
10.56 |
|
|
|
11 |
A' |
1267 |
1246 |
28.91 |
|
|
|
12 |
A' |
1148 |
1130 |
33.53 |
|
|
|
13 |
A' |
1126 |
1107 |
3.14 |
|
|
|
14 |
A' |
999 |
983 |
22.08 |
|
|
|
15 |
A' |
894 |
880 |
28.62 |
|
|
|
16 |
A' |
620 |
610 |
27.33 |
|
|
|
17 |
A' |
523 |
515 |
0.73 |
|
|
|
18 |
A' |
339 |
334 |
0.57 |
|
|
|
19 |
A' |
239 |
235 |
1.14 |
|
|
|
20 |
A" |
3028 |
2979 |
5.95 |
|
|
|
21 |
A" |
3015 |
2965 |
10.33 |
|
|
|
22 |
A" |
1429 |
1405 |
12.00 |
|
|
|
23 |
A" |
1410 |
1387 |
17.91 |
|
|
|
24 |
A" |
1029 |
1012 |
2.79 |
|
|
|
25 |
A" |
1012 |
996 |
0.22 |
|
|
|
26 |
A" |
780 |
767 |
18.38 |
|
|
|
27 |
A" |
470 |
463 |
4.11 |
|
|
|
28 |
A" |
254 |
249 |
2.79 |
|
|
|
29 |
A" |
195 |
192 |
3.10 |
|
|
|
30 |
A" |
116 |
114 |
0.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21154.9 cm
-1
Scaled (by 0.9837) Zero Point Vibrational Energy (zpe) 20810.1 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 LSDA/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.254 |
|
|
|
2 |
Cl |
-0.045 |
|
|
|
3 |
C |
-0.760 |
|
|
|
4 |
C |
-0.714 |
|
|
|
5 |
H |
0.271 |
|
|
|
6 |
H |
0.271 |
|
|
|
7 |
C |
-0.150 |
|
|
|
8 |
C |
-0.143 |
|
|
|
9 |
H |
0.230 |
|
|
|
10 |
H |
0.272 |
|
|
|
11 |
H |
0.256 |
|
|
|
12 |
H |
0.256 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.359 |
1.098 |
0.000 |
1.747 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.377 |
-1.144 |
0.000 |
y |
-1.144 |
-36.127 |
0.000 |
z |
0.000 |
0.000 |
-40.180 |
|
Traceless |
| x | y | z |
x |
0.776 |
-1.144 |
0.000 |
y |
-1.144 |
2.652 |
0.000 |
z |
0.000 |
0.000 |
-3.428 |
|
Polar |
3z2-r2 | -6.856 |
x2-y2 | -1.250 |
xy | -1.144 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.222 |
-0.620 |
0.000 |
y |
-0.620 |
9.367 |
0.000 |
z |
0.000 |
0.000 |
5.445 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |