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 |
3174 |
3150 |
19.81 |
|
|
|
2 |
A |
3097 |
3073 |
12.69 |
|
|
|
3 |
A |
3086 |
3062 |
17.53 |
|
|
|
4 |
A |
3081 |
3057 |
11.12 |
|
|
|
5 |
A |
3061 |
3037 |
7.04 |
|
|
|
6 |
A |
3044 |
3021 |
10.52 |
|
|
|
7 |
A |
2970 |
2947 |
15.91 |
|
|
|
8 |
A |
1652 |
1639 |
0.98 |
|
|
|
9 |
A |
1501 |
1490 |
4.46 |
|
|
|
10 |
A |
1490 |
1479 |
6.76 |
|
|
|
11 |
A |
1461 |
1450 |
10.93 |
|
|
|
12 |
A |
1419 |
1408 |
7.57 |
|
|
|
13 |
A |
1334 |
1324 |
3.64 |
|
|
|
14 |
A |
1319 |
1309 |
0.97 |
|
|
|
15 |
A |
1221 |
1212 |
11.41 |
|
|
|
16 |
A |
1176 |
1167 |
36.52 |
|
|
|
17 |
A |
1087 |
1079 |
4.94 |
|
|
|
18 |
A |
1032 |
1024 |
25.21 |
|
|
|
19 |
A |
1008 |
1000 |
16.27 |
|
|
|
20 |
A |
982 |
974 |
8.85 |
|
|
|
21 |
A |
949 |
942 |
38.95 |
|
|
|
22 |
A |
853 |
847 |
11.34 |
|
|
|
23 |
A |
687 |
682 |
30.31 |
|
|
|
24 |
A |
547 |
543 |
27.18 |
|
|
|
25 |
A |
412 |
409 |
26.69 |
|
|
|
26 |
A |
310 |
308 |
1.39 |
|
|
|
27 |
A |
292 |
289 |
5.57 |
|
|
|
28 |
A |
258 |
257 |
8.97 |
|
|
|
29 |
A |
243 |
241 |
0.38 |
|
|
|
30 |
A |
104 |
103 |
0.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21424.7 cm
-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 21261.9 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 BLYP/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.124 |
|
|
|
2 |
C |
0.030 |
|
|
|
3 |
H |
0.120 |
|
|
|
4 |
C |
-0.254 |
|
|
|
5 |
H |
0.167 |
|
|
|
6 |
C |
-0.265 |
|
|
|
7 |
H |
0.149 |
|
|
|
8 |
H |
0.152 |
|
|
|
9 |
H |
0.139 |
|
|
|
10 |
C |
-0.352 |
|
|
|
11 |
H |
0.120 |
|
|
|
12 |
Cl |
-0.129 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.352 |
1.961 |
-0.373 |
3.084 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.901 |
-2.987 |
0.132 |
y |
-2.987 |
-38.968 |
0.074 |
z |
0.132 |
0.074 |
-36.560 |
|
Traceless |
| x | y | z |
x |
-1.136 |
-2.987 |
0.132 |
y |
-2.987 |
-1.238 |
0.074 |
z |
0.132 |
0.074 |
2.374 |
|
Polar |
3z2-r2 | 4.748 |
x2-y2 | 0.068 |
xy | -2.987 |
xz | 0.132 |
yz | 0.074 |
|
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> |
183.279 |
(<r2>)1/2 |
13.538 |