Vibrational Frequencies calculated at B3LYP/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 |
A1 |
3223 |
3114 |
0.07 |
|
|
|
2 |
A1 |
3213 |
3104 |
4.68 |
|
|
|
3 |
A1 |
3183 |
3076 |
7.01 |
|
|
|
4 |
A1 |
1619 |
1564 |
27.31 |
|
|
|
5 |
A1 |
1448 |
1399 |
13.38 |
|
|
|
6 |
A1 |
1133 |
1094 |
17.43 |
|
|
|
7 |
A1 |
1097 |
1060 |
23.67 |
|
|
|
8 |
A1 |
1013 |
979 |
5.06 |
|
|
|
9 |
A1 |
676 |
653 |
2.32 |
|
|
|
10 |
A1 |
397 |
384 |
3.65 |
|
|
|
11 |
A1 |
197 |
191 |
0.20 |
|
|
|
12 |
A2 |
896 |
866 |
0.00 |
|
|
|
13 |
A2 |
540 |
521 |
0.00 |
|
|
|
14 |
A2 |
202 |
195 |
0.00 |
|
|
|
15 |
B1 |
975 |
942 |
0.11 |
|
|
|
16 |
B1 |
876 |
846 |
12.52 |
|
|
|
17 |
B1 |
780 |
754 |
43.42 |
|
|
|
18 |
B1 |
686 |
663 |
21.99 |
|
|
|
19 |
B1 |
445 |
430 |
6.10 |
|
|
|
20 |
B1 |
166 |
161 |
0.19 |
|
|
|
21 |
B2 |
3208 |
3100 |
2.51 |
|
|
|
22 |
B2 |
1619 |
1565 |
79.47 |
|
|
|
23 |
B2 |
1500 |
1450 |
75.93 |
|
|
|
24 |
B2 |
1336 |
1291 |
1.31 |
|
|
|
25 |
B2 |
1295 |
1251 |
1.19 |
|
|
|
26 |
B2 |
1194 |
1154 |
0.58 |
|
|
|
27 |
B2 |
1102 |
1065 |
28.22 |
|
|
|
28 |
B2 |
782 |
756 |
98.14 |
|
|
|
29 |
B2 |
431 |
417 |
5.57 |
|
|
|
30 |
B2 |
370 |
357 |
0.96 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17800.4 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 17200.5 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 B3LYP/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.197 |
|
|
|
2 |
C |
-0.110 |
|
|
|
3 |
C |
-0.110 |
|
|
|
4 |
C |
-0.173 |
|
|
|
5 |
C |
-0.173 |
|
|
|
6 |
C |
-0.036 |
|
|
|
7 |
Cl |
-0.061 |
|
|
|
8 |
Cl |
-0.061 |
|
|
|
9 |
H |
0.212 |
|
|
|
10 |
H |
0.228 |
|
|
|
11 |
H |
0.228 |
|
|
|
12 |
H |
0.251 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
1.858 |
1.858 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-63.508 |
0.000 |
0.000 |
y |
0.000 |
-63.255 |
0.000 |
z |
0.000 |
0.000 |
-53.834 |
|
Traceless |
| x | y | z |
x |
-4.963 |
0.000 |
0.000 |
y |
0.000 |
-4.584 |
0.000 |
z |
0.000 |
0.000 |
9.548 |
|
Polar |
3z2-r2 | 19.095 |
x2-y2 | -0.253 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.057 |
0.000 |
0.000 |
y |
0.000 |
17.962 |
0.000 |
z |
0.000 |
0.000 |
13.721 |
<r2> (average value of r
2) Å
2
<r2> |
430.995 |
(<r2>)1/2 |
20.760 |