Vibrational Frequencies calculated at B3LYP/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 |
A' |
3180 |
3054 |
4.16 |
|
|
|
2 |
A' |
3124 |
3000 |
13.25 |
|
|
|
3 |
A' |
1528 |
1467 |
0.40 |
|
|
|
4 |
A' |
1487 |
1428 |
2.96 |
|
|
|
5 |
A' |
1259 |
1209 |
17.74 |
|
|
|
6 |
A' |
1107 |
1063 |
9.73 |
|
|
|
7 |
A' |
675 |
649 |
77.68 |
|
|
|
8 |
A' |
506 |
486 |
44.83 |
|
|
|
9 |
A' |
299 |
287 |
15.26 |
|
|
|
10 |
A" |
3283 |
3153 |
7.34 |
|
|
|
11 |
A" |
3188 |
3062 |
3.78 |
|
|
|
12 |
A" |
1269 |
1218 |
0.10 |
|
|
|
13 |
A" |
1069 |
1026 |
0.90 |
|
|
|
14 |
A" |
791 |
760 |
2.03 |
|
|
|
15 |
A" |
247 |
237 |
0.95 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11506.0 cm
-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 11049.2 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/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.256 |
|
|
|
2 |
C |
-0.367 |
|
|
|
3 |
Cl |
-0.127 |
|
|
|
4 |
H |
0.171 |
|
|
|
5 |
H |
0.171 |
|
|
|
6 |
H |
0.204 |
|
|
|
7 |
H |
0.204 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.143 |
2.072 |
0.000 |
2.366 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
75.295 |
(<r2>)1/2 |
8.677 |