Vibrational Frequencies calculated at HF/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 |
3410 |
3079 |
2.75 |
|
|
|
2 |
A1 |
3391 |
3062 |
20.23 |
|
|
|
3 |
A1 |
3365 |
3038 |
0.14 |
|
|
|
4 |
A1 |
1787 |
1613 |
24.23 |
|
|
|
5 |
A1 |
1665 |
1503 |
48.63 |
|
|
|
6 |
A1 |
1322 |
1194 |
0.05 |
|
|
|
7 |
A1 |
1196 |
1080 |
37.27 |
|
|
|
8 |
A1 |
1139 |
1029 |
32.54 |
|
|
|
9 |
A1 |
1111 |
1003 |
0.09 |
|
|
|
10 |
A1 |
760 |
687 |
34.44 |
|
|
|
11 |
A1 |
434 |
392 |
7.28 |
|
|
|
12 |
A2 |
1158 |
1046 |
0.00 |
|
|
|
13 |
A2 |
989 |
893 |
0.00 |
|
|
|
14 |
A2 |
471 |
426 |
0.00 |
|
|
|
15 |
B1 |
1189 |
1074 |
0.62 |
|
|
|
16 |
B1 |
1097 |
990 |
6.12 |
|
|
|
17 |
B1 |
879 |
794 |
71.46 |
|
|
|
18 |
B1 |
793 |
716 |
43.08 |
|
|
|
19 |
B1 |
546 |
493 |
11.53 |
|
|
|
20 |
B1 |
211 |
191 |
0.04 |
|
|
|
21 |
B2 |
3407 |
3076 |
8.67 |
|
|
|
22 |
B2 |
3377 |
3049 |
12.95 |
|
|
|
23 |
B2 |
1792 |
1618 |
3.17 |
|
|
|
24 |
B2 |
1624 |
1467 |
10.71 |
|
|
|
25 |
B2 |
1492 |
1347 |
0.66 |
|
|
|
26 |
B2 |
1371 |
1238 |
1.29 |
|
|
|
27 |
B2 |
1282 |
1157 |
0.38 |
|
|
|
28 |
B2 |
1195 |
1079 |
2.64 |
|
|
|
29 |
B2 |
697 |
629 |
0.26 |
|
|
|
30 |
B2 |
309 |
279 |
0.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21729.4 cm
-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 19619.5 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 HF/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
0.085 |
|
|
|
2 |
C |
-0.311 |
|
|
|
3 |
C |
-0.149 |
|
|
|
4 |
C |
-0.149 |
|
|
|
5 |
C |
-0.196 |
|
|
|
6 |
C |
-0.196 |
|
|
|
7 |
C |
-0.193 |
|
|
|
8 |
H |
0.236 |
|
|
|
9 |
H |
0.236 |
|
|
|
10 |
H |
0.213 |
|
|
|
11 |
H |
0.213 |
|
|
|
12 |
H |
0.211 |
|
|
|
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 |
-2.734 |
2.734 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-52.039 |
0.000 |
0.000 |
y |
0.000 |
-41.832 |
0.000 |
z |
0.000 |
0.000 |
-47.980 |
|
Traceless |
| x | y | z |
x |
-7.133 |
0.000 |
0.000 |
y |
0.000 |
8.177 |
0.000 |
z |
0.000 |
0.000 |
-1.044 |
|
Polar |
3z2-r2 | -2.088 |
x2-y2 | -10.207 |
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 |
3.136 |
0.000 |
0.000 |
y |
0.000 |
10.215 |
0.000 |
z |
0.000 |
0.000 |
13.643 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |