Vibrational Frequencies calculated at HF/CEP-121G*
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' |
3299 |
2980 |
75.68 |
38.77 |
0.04 |
0.08 |
2 |
A' |
3275 |
2959 |
27.99 |
104.23 |
0.67 |
0.81 |
3 |
A' |
3259 |
2945 |
35.09 |
161.06 |
0.61 |
0.76 |
4 |
A' |
3191 |
2883 |
40.83 |
259.07 |
0.03 |
0.05 |
5 |
A' |
1636 |
1478 |
5.87 |
1.10 |
0.75 |
0.86 |
6 |
A' |
1623 |
1466 |
5.74 |
16.57 |
0.75 |
0.86 |
7 |
A' |
1559 |
1409 |
3.44 |
1.22 |
0.53 |
0.70 |
8 |
A' |
1413 |
1276 |
54.15 |
8.44 |
0.75 |
0.86 |
9 |
A' |
1286 |
1162 |
15.84 |
1.36 |
0.42 |
0.59 |
10 |
A' |
1175 |
1062 |
13.37 |
5.07 |
0.48 |
0.65 |
11 |
A' |
951 |
859 |
16.76 |
11.73 |
0.55 |
0.71 |
12 |
A' |
669 |
604 |
51.00 |
20.94 |
0.27 |
0.43 |
13 |
A' |
446 |
403 |
3.26 |
1.97 |
0.14 |
0.24 |
14 |
A' |
356 |
322 |
1.51 |
1.18 |
0.58 |
0.73 |
15 |
A' |
286 |
258 |
0.09 |
0.06 |
0.70 |
0.83 |
16 |
A" |
3283 |
2965 |
26.31 |
43.12 |
0.75 |
0.86 |
17 |
A" |
3256 |
2941 |
7.46 |
14.74 |
0.75 |
0.86 |
18 |
A" |
3184 |
2876 |
21.56 |
2.19 |
0.75 |
0.86 |
19 |
A" |
1616 |
1460 |
0.54 |
14.87 |
0.75 |
0.86 |
20 |
A" |
1613 |
1457 |
1.26 |
6.68 |
0.75 |
0.86 |
21 |
A" |
1550 |
1400 |
5.49 |
0.21 |
0.75 |
0.86 |
22 |
A" |
1478 |
1335 |
1.82 |
3.96 |
0.75 |
0.86 |
23 |
A" |
1228 |
1109 |
1.48 |
4.74 |
0.75 |
0.86 |
24 |
A" |
1025 |
926 |
0.02 |
3.94 |
0.75 |
0.86 |
25 |
A" |
1013 |
915 |
0.51 |
0.01 |
0.75 |
0.86 |
26 |
A" |
342 |
309 |
2.38 |
1.28 |
0.75 |
0.86 |
27 |
A" |
252 |
228 |
0.05 |
0.05 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 22131.1 cm
-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 19993.2 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 HF/CEP-121G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
-0.224 |
|
|
|
2 |
C |
0.003 |
|
|
|
3 |
C |
-0.506 |
|
|
|
4 |
C |
-0.506 |
|
|
|
5 |
H |
0.185 |
|
|
|
6 |
H |
0.162 |
|
|
|
7 |
H |
0.162 |
|
|
|
8 |
H |
0.190 |
|
|
|
9 |
H |
0.190 |
|
|
|
10 |
H |
0.171 |
|
|
|
11 |
H |
0.171 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.985 |
-1.618 |
0.000 |
2.561 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.487 |
0.938 |
0.000 |
y |
0.938 |
-33.609 |
0.000 |
z |
0.000 |
0.000 |
-32.140 |
|
Traceless |
| x | y | z |
x |
0.387 |
0.938 |
0.000 |
y |
0.938 |
-1.295 |
0.000 |
z |
0.000 |
0.000 |
0.908 |
|
Polar |
3z2-r2 | 1.816 |
x2-y2 | 1.122 |
xy | 0.938 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.800 |
-1.179 |
0.000 |
y |
-1.179 |
6.715 |
0.000 |
z |
0.000 |
0.000 |
6.265 |
<r2> (average value of r
2) Å
2
<r2> |
90.176 |
(<r2>)1/2 |
9.496 |