Vibrational Frequencies calculated at BLYP/6-31G(2df,p)
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 |
3055 |
3038 |
19.54 |
|
|
|
2 |
A |
3048 |
3031 |
21.66 |
|
|
|
3 |
A |
3030 |
3013 |
31.98 |
|
|
|
4 |
A |
3026 |
3010 |
27.48 |
|
|
|
5 |
A |
3002 |
2985 |
11.19 |
|
|
|
6 |
A |
2981 |
2964 |
4.66 |
|
|
|
7 |
A |
2966 |
2949 |
20.25 |
|
|
|
8 |
A |
2962 |
2946 |
25.22 |
|
|
|
9 |
A |
2935 |
2919 |
20.54 |
|
|
|
10 |
A |
1471 |
1463 |
3.78 |
|
|
|
11 |
A |
1462 |
1454 |
5.91 |
|
|
|
12 |
A |
1460 |
1452 |
0.46 |
|
|
|
13 |
A |
1448 |
1440 |
4.65 |
|
|
|
14 |
A |
1433 |
1425 |
0.35 |
|
|
|
15 |
A |
1376 |
1368 |
1.93 |
|
|
|
16 |
A |
1373 |
1366 |
2.30 |
|
|
|
17 |
A |
1349 |
1341 |
0.37 |
|
|
|
18 |
A |
1291 |
1284 |
8.87 |
|
|
|
19 |
A |
1280 |
1272 |
11.90 |
|
|
|
20 |
A |
1220 |
1213 |
18.40 |
|
|
|
21 |
A |
1141 |
1134 |
9.91 |
|
|
|
22 |
A |
1090 |
1084 |
3.19 |
|
|
|
23 |
A |
1059 |
1053 |
2.61 |
|
|
|
24 |
A |
998 |
992 |
0.93 |
|
|
|
25 |
A |
977 |
971 |
6.85 |
|
|
|
26 |
A |
942 |
937 |
7.48 |
|
|
|
27 |
A |
817 |
812 |
7.10 |
|
|
|
28 |
A |
774 |
769 |
12.13 |
|
|
|
29 |
A |
567 |
564 |
27.89 |
|
|
|
30 |
A |
444 |
441 |
1.46 |
|
|
|
31 |
A |
370 |
368 |
3.43 |
|
|
|
32 |
A |
312 |
310 |
1.66 |
|
|
|
33 |
A |
240 |
239 |
0.15 |
|
|
|
34 |
A |
224 |
223 |
0.08 |
|
|
|
35 |
A |
206 |
205 |
1.31 |
|
|
|
36 |
A |
112 |
111 |
0.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 26218.0 cm
-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 26073.8 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 BLYP/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.347 |
|
|
|
2 |
H |
0.120 |
|
|
|
3 |
H |
0.120 |
|
|
|
4 |
H |
0.106 |
|
|
|
5 |
C |
0.075 |
|
|
|
6 |
H |
0.106 |
|
|
|
7 |
Cl |
-0.226 |
|
|
|
8 |
C |
-0.119 |
|
|
|
9 |
H |
0.087 |
|
|
|
10 |
H |
0.099 |
|
|
|
11 |
C |
-0.352 |
|
|
|
12 |
H |
0.100 |
|
|
|
13 |
H |
0.130 |
|
|
|
14 |
H |
0.099 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.871 |
2.070 |
0.348 |
2.273 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.737 |
-1.333 |
-0.309 |
y |
-1.333 |
-40.119 |
0.329 |
z |
-0.309 |
0.329 |
-39.007 |
|
Traceless |
| x | y | z |
x |
-0.175 |
-1.333 |
-0.309 |
y |
-1.333 |
-0.747 |
0.329 |
z |
-0.309 |
0.329 |
0.922 |
|
Polar |
3z2-r2 | 1.843 |
x2-y2 | 0.382 |
xy | -1.333 |
xz | -0.309 |
yz | 0.329 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.258 |
0.237 |
0.033 |
y |
0.237 |
9.425 |
0.136 |
z |
0.033 |
0.136 |
7.202 |
<r2> (average value of r
2) Å
2
<r2> |
185.921 |
(<r2>)1/2 |
13.635 |