Vibrational Frequencies calculated at BLYP/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 |
3097 |
3073 |
6.96 |
|
|
|
2 |
A |
3071 |
3047 |
17.85 |
|
|
|
3 |
A |
3046 |
3023 |
24.78 |
|
|
|
4 |
A |
3032 |
3008 |
17.65 |
|
|
|
5 |
A |
3021 |
2998 |
5.06 |
|
|
|
6 |
A |
3011 |
2988 |
3.09 |
|
|
|
7 |
A |
2977 |
2954 |
26.17 |
|
|
|
8 |
A |
2970 |
2947 |
0.57 |
|
|
|
9 |
A |
1475 |
1464 |
2.44 |
|
|
|
10 |
A |
1469 |
1457 |
2.96 |
|
|
|
11 |
A |
1464 |
1452 |
5.01 |
|
|
|
12 |
A |
1452 |
1441 |
0.63 |
|
|
|
13 |
A |
1387 |
1377 |
2.50 |
|
|
|
14 |
A |
1355 |
1345 |
9.50 |
|
|
|
15 |
A |
1312 |
1302 |
6.16 |
|
|
|
16 |
A |
1292 |
1282 |
9.01 |
|
|
|
17 |
A |
1247 |
1238 |
15.47 |
|
|
|
18 |
A |
1236 |
1227 |
34.33 |
|
|
|
19 |
A |
1143 |
1134 |
10.68 |
|
|
|
20 |
A |
1091 |
1083 |
9.31 |
|
|
|
21 |
A |
1079 |
1071 |
1.50 |
|
|
|
22 |
A |
1029 |
1021 |
3.45 |
|
|
|
23 |
A |
987 |
979 |
14.09 |
|
|
|
24 |
A |
933 |
925 |
2.83 |
|
|
|
25 |
A |
880 |
874 |
7.68 |
|
|
|
26 |
A |
766 |
760 |
7.41 |
|
|
|
27 |
A |
697 |
691 |
40.24 |
|
|
|
28 |
A |
569 |
564 |
35.20 |
|
|
|
29 |
A |
425 |
422 |
4.14 |
|
|
|
30 |
A |
390 |
387 |
7.70 |
|
|
|
31 |
A |
325 |
323 |
5.14 |
|
|
|
32 |
A |
248 |
246 |
0.44 |
|
|
|
33 |
A |
232 |
231 |
0.33 |
|
|
|
34 |
A |
147 |
146 |
2.32 |
|
|
|
35 |
A |
114 |
114 |
1.42 |
|
|
|
36 |
A |
75 |
74 |
3.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24522.0 cm
-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 24333.2 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 BLYP/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.270 |
|
|
|
2 |
H |
0.119 |
|
|
|
3 |
H |
0.119 |
|
|
|
4 |
H |
0.106 |
|
|
|
5 |
C |
-0.151 |
|
|
|
6 |
H |
0.134 |
|
|
|
7 |
Cl |
-0.113 |
|
|
|
8 |
C |
-0.122 |
|
|
|
9 |
H |
0.114 |
|
|
|
10 |
H |
0.123 |
|
|
|
11 |
C |
-0.264 |
|
|
|
12 |
H |
0.139 |
|
|
|
13 |
H |
0.165 |
|
|
|
14 |
Cl |
-0.099 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.409 |
1.818 |
1.036 |
2.523 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-59.535 |
-4.032 |
0.106 |
y |
-4.032 |
-50.826 |
-0.012 |
z |
0.106 |
-0.012 |
-50.172 |
|
Traceless |
| x | y | z |
x |
-9.036 |
-4.032 |
0.106 |
y |
-4.032 |
4.027 |
-0.012 |
z |
0.106 |
-0.012 |
5.009 |
|
Polar |
3z2-r2 | 10.017 |
x2-y2 | -8.709 |
xy | -4.032 |
xz | 0.106 |
yz | -0.012 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
379.255 |
(<r2>)1/2 |
19.474 |