Vibrational Frequencies calculated at MP2/3-21G
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' |
3252 |
3104 |
0.43 |
|
|
|
2 |
A' |
3208 |
3062 |
0.03 |
|
|
|
3 |
A' |
3171 |
3027 |
3.94 |
|
|
|
4 |
A' |
1574 |
1502 |
8.80 |
|
|
|
5 |
A' |
1366 |
1304 |
18.65 |
|
|
|
6 |
A' |
1330 |
1270 |
1.82 |
|
|
|
7 |
A' |
1223 |
1167 |
18.00 |
|
|
|
8 |
A' |
1041 |
993 |
1.84 |
|
|
|
9 |
A' |
870 |
830 |
6.96 |
|
|
|
10 |
A' |
763 |
729 |
0.51 |
|
|
|
11 |
A' |
663 |
632 |
88.81 |
|
|
|
12 |
A' |
405 |
386 |
0.21 |
|
|
|
13 |
A' |
315 |
301 |
0.52 |
|
|
|
14 |
A' |
162 |
155 |
8.68 |
|
|
|
15 |
A' |
109 |
104 |
3.37 |
|
|
|
16 |
A" |
3248 |
3100 |
0.01 |
|
|
|
17 |
A" |
3172 |
3028 |
0.01 |
|
|
|
18 |
A" |
1554 |
1483 |
13.77 |
|
|
|
19 |
A" |
1438 |
1373 |
0.08 |
|
|
|
20 |
A" |
1336 |
1275 |
1.71 |
|
|
|
21 |
A" |
1196 |
1142 |
0.01 |
|
|
|
22 |
A" |
1122 |
1071 |
0.39 |
|
|
|
23 |
A" |
882 |
842 |
5.63 |
|
|
|
24 |
A" |
687 |
656 |
10.50 |
|
|
|
25 |
A" |
243 |
232 |
13.60 |
|
|
|
26 |
A" |
235 |
225 |
0.09 |
|
|
|
27 |
A" |
37 |
35 |
1.60 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17300.7 cm
-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 16513.5 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 MP2/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.353 |
|
|
0.082 |
2 |
C |
-0.476 |
|
|
-0.350 |
3 |
C |
-0.476 |
|
|
-0.350 |
4 |
Cl |
-0.024 |
|
|
-0.191 |
5 |
Cl |
-0.016 |
|
|
-0.134 |
6 |
Cl |
-0.016 |
|
|
-0.134 |
7 |
H |
0.292 |
|
|
0.198 |
8 |
H |
0.276 |
|
|
0.211 |
9 |
H |
0.276 |
|
|
0.211 |
10 |
H |
0.258 |
|
|
0.228 |
11 |
H |
0.258 |
|
|
0.228 |
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.263 |
1.967 |
0.000 |
1.984 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
-0.262 |
1.973 |
0.000 |
1.991 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-57.542 |
-2.942 |
0.000 |
y |
-2.942 |
-67.350 |
0.000 |
z |
0.000 |
0.000 |
-59.752 |
|
Traceless |
| x | y | z |
x |
6.009 |
-2.942 |
0.000 |
y |
-2.942 |
-8.702 |
0.000 |
z |
0.000 |
0.000 |
2.694 |
|
Polar |
3z2-r2 | 5.388 |
x2-y2 | 9.807 |
xy | -2.942 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.148 |
1.149 |
0.000 |
y |
1.149 |
13.328 |
0.000 |
z |
0.000 |
0.000 |
6.546 |
<r2> (average value of r
2) Å
2
<r2> |
384.924 |
(<r2>)1/2 |
19.619 |