Vibrational Frequencies calculated at BLYP/6-31+G**
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 |
3141 |
3125 |
4.03 |
|
|
|
2 |
A1 |
3125 |
3109 |
10.97 |
|
|
|
3 |
A1 |
1551 |
1543 |
4.13 |
|
|
|
4 |
A1 |
1440 |
1432 |
55.40 |
|
|
|
5 |
A1 |
1299 |
1292 |
1.00 |
|
|
|
6 |
A1 |
1157 |
1151 |
0.13 |
|
|
|
7 |
A1 |
1095 |
1089 |
53.25 |
|
|
|
8 |
A1 |
1023 |
1018 |
15.66 |
|
|
|
9 |
A1 |
646 |
643 |
16.44 |
|
|
|
10 |
A1 |
457 |
455 |
10.39 |
|
|
|
11 |
A1 |
194 |
193 |
0.04 |
|
|
|
12 |
A2 |
950 |
944 |
0.00 |
|
|
|
13 |
A2 |
831 |
826 |
0.00 |
|
|
|
14 |
A2 |
688 |
684 |
0.00 |
|
|
|
15 |
A2 |
508 |
505 |
0.00 |
|
|
|
16 |
A2 |
130 |
129 |
0.00 |
|
|
|
17 |
B1 |
915 |
910 |
1.48 |
|
|
|
18 |
B1 |
734 |
731 |
66.20 |
|
|
|
19 |
B1 |
434 |
432 |
5.48 |
|
|
|
20 |
B1 |
226 |
225 |
1.32 |
|
|
|
21 |
B2 |
3138 |
3121 |
5.48 |
|
|
|
22 |
B2 |
3112 |
3096 |
1.91 |
|
|
|
23 |
B2 |
1555 |
1547 |
10.67 |
|
|
|
24 |
B2 |
1417 |
1409 |
16.38 |
|
|
|
25 |
B2 |
1239 |
1233 |
3.84 |
|
|
|
26 |
B2 |
1115 |
1110 |
1.00 |
|
|
|
27 |
B2 |
999 |
994 |
42.24 |
|
|
|
28 |
B2 |
717 |
713 |
24.07 |
|
|
|
29 |
B2 |
413 |
410 |
0.95 |
|
|
|
30 |
B2 |
327 |
325 |
0.74 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17288.5 cm
-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 17196.8 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.267 |
|
|
|
2 |
C |
-0.267 |
|
|
|
3 |
C |
-0.164 |
|
|
|
4 |
C |
-0.164 |
|
|
|
5 |
C |
-0.028 |
|
|
|
6 |
C |
-0.028 |
|
|
|
7 |
Cl |
0.207 |
|
|
|
8 |
Cl |
0.207 |
|
|
|
9 |
H |
0.134 |
|
|
|
10 |
H |
0.134 |
|
|
|
11 |
H |
0.119 |
|
|
|
12 |
H |
0.119 |
|
|
|
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 |
2.619 |
2.619 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-63.512 |
0.000 |
0.000 |
y |
0.000 |
-57.302 |
0.000 |
z |
0.000 |
0.000 |
-56.112 |
|
Traceless |
| x | y | z |
x |
-6.805 |
0.000 |
0.000 |
y |
0.000 |
2.510 |
0.000 |
z |
0.000 |
0.000 |
4.295 |
|
Polar |
3z2-r2 | 8.590 |
x2-y2 | -6.210 |
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 |
7.951 |
0.000 |
0.000 |
y |
0.000 |
16.001 |
0.000 |
z |
0.000 |
0.000 |
18.735 |
<r2> (average value of r
2) Å
2
<r2> |
370.734 |
(<r2>)1/2 |
19.254 |