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' |
3450 |
3115 |
9.57 |
|
|
|
2 |
A' |
3363 |
3036 |
5.39 |
|
|
|
3 |
A' |
3275 |
2957 |
20.89 |
|
|
|
4 |
A' |
3189 |
2880 |
31.20 |
|
|
|
5 |
A' |
1871 |
1689 |
15.22 |
|
|
|
6 |
A' |
1647 |
1487 |
13.46 |
|
|
|
7 |
A' |
1588 |
1434 |
2.42 |
|
|
|
8 |
A' |
1460 |
1318 |
4.51 |
|
|
|
9 |
A' |
1393 |
1257 |
34.14 |
|
|
|
10 |
A' |
1216 |
1098 |
2.73 |
|
|
|
11 |
A' |
1045 |
943 |
15.80 |
|
|
|
12 |
A' |
808 |
730 |
61.12 |
|
|
|
13 |
A' |
439 |
396 |
10.05 |
|
|
|
14 |
A' |
276 |
250 |
1.12 |
|
|
|
15 |
A" |
3249 |
2933 |
24.39 |
|
|
|
16 |
A" |
1639 |
1480 |
11.30 |
|
|
|
17 |
A" |
1218 |
1100 |
0.68 |
|
|
|
18 |
A" |
1093 |
987 |
82.50 |
|
|
|
19 |
A" |
914 |
825 |
3.84 |
|
|
|
20 |
A" |
251 |
227 |
0.17 |
|
|
|
21 |
A" |
201 |
182 |
0.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16792.4 cm
-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 15161.9 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 HF/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.401 |
|
|
|
2 |
C |
-0.070 |
|
|
|
3 |
C |
-0.501 |
|
|
|
4 |
Cl |
-0.004 |
|
|
|
5 |
H |
0.230 |
|
|
|
6 |
H |
0.211 |
|
|
|
7 |
H |
0.174 |
|
|
|
8 |
H |
0.180 |
|
|
|
9 |
H |
0.180 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.966 |
0.230 |
0.000 |
2.975 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.785 |
-0.473 |
0.000 |
y |
-0.473 |
-29.750 |
0.000 |
z |
0.000 |
0.000 |
-33.772 |
|
Traceless |
| x | y | z |
x |
-1.024 |
-0.473 |
0.000 |
y |
-0.473 |
3.529 |
0.000 |
z |
0.000 |
0.000 |
-2.505 |
|
Polar |
3z2-r2 | -5.010 |
x2-y2 | -3.035 |
xy | -0.473 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.244 |
-0.712 |
0.000 |
y |
-0.712 |
5.165 |
0.000 |
z |
0.000 |
0.000 |
3.013 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |