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 |
A |
3418 |
3086 |
6.79 |
|
|
|
2 |
A |
3277 |
2959 |
13.28 |
|
|
|
3 |
A |
3244 |
2929 |
18.65 |
|
|
|
4 |
A |
3172 |
2864 |
17.13 |
|
|
|
5 |
A |
1640 |
1481 |
5.74 |
|
|
|
6 |
A |
1627 |
1469 |
11.89 |
|
|
|
7 |
A |
1585 |
1431 |
9.05 |
|
|
|
8 |
A |
1390 |
1255 |
68.46 |
|
|
|
9 |
A |
1209 |
1092 |
2.67 |
|
|
|
10 |
A |
1137 |
1027 |
6.36 |
|
|
|
11 |
A |
1116 |
1007 |
14.06 |
|
|
|
12 |
A |
686 |
619 |
46.54 |
|
|
|
13 |
A |
459 |
414 |
35.29 |
|
|
|
14 |
A |
343 |
310 |
2.96 |
|
|
|
15 |
A |
168 |
152 |
0.65 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12235.1 cm
-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 11047.1 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 |
C |
-0.249 |
|
|
|
2 |
C |
-0.487 |
|
|
|
3 |
Cl |
-0.044 |
|
|
|
4 |
H |
0.214 |
|
|
|
5 |
H |
0.196 |
|
|
|
6 |
H |
0.182 |
|
|
|
7 |
H |
0.188 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.479 |
0.699 |
0.292 |
2.592 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.098 |
0.080 |
0.087 |
y |
0.080 |
-24.914 |
0.483 |
z |
0.087 |
0.483 |
-26.916 |
|
Traceless |
| x | y | z |
x |
-0.183 |
0.080 |
0.087 |
y |
0.080 |
1.593 |
0.483 |
z |
0.087 |
0.483 |
-1.410 |
|
Polar |
3z2-r2 | -2.819 |
x2-y2 | -1.184 |
xy | 0.080 |
xz | 0.087 |
yz | 0.483 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.762 |
0.689 |
-0.040 |
y |
0.689 |
3.688 |
0.057 |
z |
-0.040 |
0.057 |
2.630 |
<r2> (average value of r
2) Å
2
<r2> |
78.838 |
(<r2>)1/2 |
8.879 |