Vibrational Frequencies calculated at B3LYP/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 |
3220 |
3112 |
17.21 |
|
|
|
2 |
A |
3162 |
3055 |
11.92 |
|
|
|
3 |
A |
3146 |
3040 |
2.77 |
|
|
|
4 |
A |
3134 |
3028 |
8.55 |
|
|
|
5 |
A |
3090 |
2986 |
18.85 |
|
|
|
6 |
A |
1712 |
1654 |
1.10 |
|
|
|
7 |
A |
1501 |
1450 |
6.67 |
|
|
|
8 |
A |
1459 |
1410 |
8.71 |
|
|
|
9 |
A |
1335 |
1290 |
3.37 |
|
|
|
10 |
A |
1302 |
1258 |
39.34 |
|
|
|
11 |
A |
1239 |
1198 |
1.75 |
|
|
|
12 |
A |
1129 |
1091 |
2.32 |
|
|
|
13 |
A |
1026 |
991 |
15.54 |
|
|
|
14 |
A |
956 |
923 |
40.22 |
|
|
|
15 |
A |
954 |
922 |
13.03 |
|
|
|
16 |
A |
914 |
883 |
6.74 |
|
|
|
17 |
A |
733 |
708 |
67.19 |
|
|
|
18 |
A |
589 |
570 |
15.36 |
|
|
|
19 |
A |
406 |
393 |
1.18 |
|
|
|
20 |
A |
283 |
273 |
7.05 |
|
|
|
21 |
A |
109 |
105 |
0.34 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15698.9 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 15169.9 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 B3LYP/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.411 |
|
|
|
2 |
C |
-0.124 |
|
|
|
3 |
C |
-0.523 |
|
|
|
4 |
Cl |
-0.106 |
|
|
|
5 |
H |
0.209 |
|
|
|
6 |
H |
0.217 |
|
|
|
7 |
H |
0.212 |
|
|
|
8 |
H |
0.266 |
|
|
|
9 |
H |
0.261 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.092 |
1.057 |
0.282 |
2.361 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.193 |
-1.213 |
-0.829 |
y |
-1.213 |
-31.789 |
-0.983 |
z |
-0.829 |
-0.983 |
-31.199 |
|
Traceless |
| x | y | z |
x |
-1.699 |
-1.213 |
-0.829 |
y |
-1.213 |
0.407 |
-0.983 |
z |
-0.829 |
-0.983 |
1.293 |
|
Polar |
3z2-r2 | 2.585 |
x2-y2 | -1.404 |
xy | -1.213 |
xz | -0.829 |
yz | -0.983 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.515 |
0.077 |
-0.768 |
y |
0.077 |
4.944 |
-0.257 |
z |
-0.768 |
-0.257 |
5.197 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |