Vibrational Frequencies calculated at HF/Def2TZVPP
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 |
3364 |
3049 |
1.26 |
|
|
|
2 |
A1 |
3350 |
3036 |
18.37 |
|
|
|
3 |
A1 |
3324 |
3013 |
0.04 |
|
|
|
4 |
A1 |
1767 |
1602 |
25.85 |
|
|
|
5 |
A1 |
1639 |
1485 |
47.84 |
|
|
|
6 |
A1 |
1284 |
1164 |
0.05 |
|
|
|
7 |
A1 |
1191 |
1079 |
46.46 |
|
|
|
8 |
A1 |
1114 |
1009 |
15.88 |
|
|
|
9 |
A1 |
1085 |
984 |
0.82 |
|
|
|
10 |
A1 |
762 |
690 |
24.49 |
|
|
|
11 |
A1 |
447 |
405 |
3.95 |
|
|
|
12 |
A2 |
1104 |
1000 |
0.00 |
|
|
|
13 |
A2 |
944 |
855 |
0.00 |
|
|
|
14 |
A2 |
456 |
413 |
0.00 |
|
|
|
15 |
B1 |
1118 |
1013 |
0.12 |
|
|
|
16 |
B1 |
1035 |
938 |
3.88 |
|
|
|
17 |
B1 |
838 |
760 |
71.63 |
|
|
|
18 |
B1 |
763 |
692 |
23.84 |
|
|
|
19 |
B1 |
527 |
478 |
9.22 |
|
|
|
20 |
B1 |
208 |
189 |
0.18 |
|
|
|
21 |
B2 |
3362 |
3047 |
9.49 |
|
|
|
22 |
B2 |
3336 |
3023 |
10.44 |
|
|
|
23 |
B2 |
1763 |
1598 |
3.11 |
|
|
|
24 |
B2 |
1596 |
1446 |
8.22 |
|
|
|
25 |
B2 |
1452 |
1316 |
0.55 |
|
|
|
26 |
B2 |
1316 |
1192 |
0.43 |
|
|
|
27 |
B2 |
1187 |
1076 |
1.79 |
|
|
|
28 |
B2 |
1160 |
1052 |
1.23 |
|
|
|
29 |
B2 |
673 |
610 |
0.21 |
|
|
|
30 |
B2 |
319 |
289 |
0.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21240.6 cm
-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 19252.5 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/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
-0.111 |
|
|
|
2 |
C |
0.061 |
|
|
|
3 |
C |
-0.073 |
|
|
|
4 |
C |
-0.073 |
|
|
|
5 |
C |
-0.111 |
|
|
|
6 |
C |
-0.111 |
|
|
|
7 |
C |
-0.069 |
|
|
|
8 |
H |
0.097 |
|
|
|
9 |
H |
0.097 |
|
|
|
10 |
H |
0.097 |
|
|
|
11 |
H |
0.097 |
|
|
|
12 |
H |
0.097 |
|
|
|
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 |
-1.932 |
1.932 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-51.904 |
0.000 |
0.000 |
y |
0.000 |
-42.375 |
0.000 |
z |
0.000 |
0.000 |
-46.443 |
|
Traceless |
| x | y | z |
x |
-7.495 |
0.000 |
0.000 |
y |
0.000 |
6.799 |
0.000 |
z |
0.000 |
0.000 |
0.696 |
|
Polar |
3z2-r2 | 1.392 |
x2-y2 | -9.529 |
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 |
6.666 |
0.000 |
0.000 |
y |
0.000 |
11.770 |
0.000 |
z |
0.000 |
0.000 |
14.835 |
<r2> (average value of r
2) Å
2
<r2> |
248.487 |
(<r2>)1/2 |
15.763 |