Vibrational Frequencies calculated at HF/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' |
3242 |
2945 |
36.45 |
|
|
|
2 |
A' |
3224 |
2929 |
53.85 |
|
|
|
3 |
A' |
3178 |
2888 |
27.04 |
|
|
|
4 |
A' |
3159 |
2870 |
23.09 |
|
|
|
5 |
A' |
3150 |
2862 |
40.49 |
|
|
|
6 |
A' |
1630 |
1481 |
5.17 |
|
|
|
7 |
A' |
1617 |
1469 |
0.77 |
|
|
|
8 |
A' |
1614 |
1466 |
1.59 |
|
|
|
9 |
A' |
1609 |
1461 |
0.82 |
|
|
|
10 |
A' |
1542 |
1401 |
2.95 |
|
|
|
11 |
A' |
1529 |
1389 |
8.89 |
|
|
|
12 |
A' |
1466 |
1332 |
21.78 |
|
|
|
13 |
A' |
1379 |
1253 |
22.44 |
|
|
|
14 |
A' |
1209 |
1099 |
1.81 |
|
|
|
15 |
A' |
1128 |
1025 |
1.30 |
|
|
|
16 |
A' |
1088 |
989 |
2.66 |
|
|
|
17 |
A' |
967 |
878 |
0.08 |
|
|
|
18 |
A' |
785 |
714 |
72.92 |
|
|
|
19 |
A' |
422 |
384 |
1.29 |
|
|
|
20 |
A' |
353 |
321 |
4.05 |
|
|
|
21 |
A' |
168 |
152 |
1.94 |
|
|
|
22 |
A" |
3302 |
3000 |
23.52 |
|
|
|
23 |
A" |
3226 |
2931 |
100.61 |
|
|
|
24 |
A" |
3212 |
2918 |
0.24 |
|
|
|
25 |
A" |
3173 |
2883 |
10.36 |
|
|
|
26 |
A" |
1615 |
1467 |
6.96 |
|
|
|
27 |
A" |
1439 |
1307 |
0.01 |
|
|
|
28 |
A" |
1418 |
1288 |
1.55 |
|
|
|
29 |
A" |
1335 |
1213 |
0.46 |
|
|
|
30 |
A" |
1203 |
1093 |
0.79 |
|
|
|
31 |
A" |
1004 |
912 |
0.84 |
|
|
|
32 |
A" |
851 |
773 |
0.01 |
|
|
|
33 |
A" |
792 |
720 |
2.53 |
|
|
|
34 |
A" |
264 |
240 |
0.08 |
|
|
|
35 |
A" |
119 |
108 |
0.23 |
|
|
|
36 |
A" |
113 |
103 |
1.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 28761.2 cm
-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 26129.6 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/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.197 |
|
|
|
2 |
H |
0.147 |
|
|
|
3 |
H |
0.147 |
|
|
|
4 |
C |
-0.177 |
|
|
|
5 |
H |
0.114 |
|
|
|
6 |
H |
0.114 |
|
|
|
7 |
C |
-0.210 |
|
|
|
8 |
H |
0.093 |
|
|
|
9 |
H |
0.093 |
|
|
|
10 |
C |
-0.232 |
|
|
|
11 |
H |
0.090 |
|
|
|
12 |
H |
0.090 |
|
|
|
13 |
H |
0.096 |
|
|
|
14 |
Cl |
-0.167 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.170 |
1.582 |
0.000 |
2.685 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-42.282 |
-3.185 |
0.000 |
y |
-3.185 |
-43.665 |
0.000 |
z |
0.000 |
0.000 |
-39.754 |
|
Traceless |
| x | y | z |
x |
-0.573 |
-3.185 |
0.000 |
y |
-3.185 |
-2.647 |
0.000 |
z |
0.000 |
0.000 |
3.220 |
|
Polar |
3z2-r2 | 6.440 |
x2-y2 | 1.383 |
xy | -3.185 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.657 |
1.652 |
0.000 |
y |
1.652 |
8.961 |
0.000 |
z |
0.000 |
0.000 |
6.548 |
<r2> (average value of r
2) Å
2
<r2> |
257.334 |
(<r2>)1/2 |
16.042 |