Vibrational Frequencies calculated at B3LYP/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 |
A1 |
3230 |
3101 |
4.37 |
|
|
|
2 |
A1 |
3213 |
3086 |
10.70 |
|
|
|
3 |
A1 |
1627 |
1563 |
3.04 |
|
|
|
4 |
A1 |
1505 |
1446 |
59.21 |
|
|
|
5 |
A1 |
1330 |
1278 |
0.68 |
|
|
|
6 |
A1 |
1196 |
1148 |
0.40 |
|
|
|
7 |
A1 |
1151 |
1105 |
48.05 |
|
|
|
8 |
A1 |
1066 |
1024 |
8.76 |
|
|
|
9 |
A1 |
672 |
645 |
16.74 |
|
|
|
10 |
A1 |
479 |
460 |
8.82 |
|
|
|
11 |
A1 |
202 |
194 |
0.01 |
|
|
|
12 |
A2 |
986 |
947 |
0.00 |
|
|
|
13 |
A2 |
869 |
834 |
0.00 |
|
|
|
14 |
A2 |
704 |
676 |
0.00 |
|
|
|
15 |
A2 |
522 |
501 |
0.00 |
|
|
|
16 |
A2 |
138 |
132 |
0.00 |
|
|
|
17 |
B1 |
949 |
911 |
1.93 |
|
|
|
18 |
B1 |
766 |
736 |
53.60 |
|
|
|
19 |
B1 |
450 |
432 |
3.24 |
|
|
|
20 |
B1 |
236 |
227 |
0.50 |
|
|
|
21 |
B2 |
3226 |
3098 |
5.21 |
|
|
|
22 |
B2 |
3200 |
3073 |
1.81 |
|
|
|
23 |
B2 |
1635 |
1570 |
7.17 |
|
|
|
24 |
B2 |
1477 |
1418 |
17.49 |
|
|
|
25 |
B2 |
1288 |
1236 |
3.38 |
|
|
|
26 |
B2 |
1159 |
1113 |
1.93 |
|
|
|
27 |
B2 |
1041 |
999 |
40.24 |
|
|
|
28 |
B2 |
748 |
719 |
21.24 |
|
|
|
29 |
B2 |
430 |
413 |
0.91 |
|
|
|
30 |
B2 |
339 |
325 |
0.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17915.4 cm
-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 17204.2 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 B3LYP/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.074 |
|
|
|
2 |
C |
-0.074 |
|
|
|
3 |
C |
-0.126 |
|
|
|
4 |
C |
-0.126 |
|
|
|
5 |
C |
-0.123 |
|
|
|
6 |
C |
-0.123 |
|
|
|
7 |
Cl |
0.013 |
|
|
|
8 |
Cl |
0.013 |
|
|
|
9 |
H |
0.163 |
|
|
|
10 |
H |
0.163 |
|
|
|
11 |
H |
0.147 |
|
|
|
12 |
H |
0.147 |
|
|
|
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 |
2.778 |
2.778 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-61.716 |
0.000 |
0.000 |
y |
0.000 |
-55.592 |
0.000 |
z |
0.000 |
0.000 |
-54.361 |
|
Traceless |
| x | y | z |
x |
-6.740 |
0.000 |
0.000 |
y |
0.000 |
2.446 |
0.000 |
z |
0.000 |
0.000 |
4.294 |
|
Polar |
3z2-r2 | 8.587 |
x2-y2 | -6.124 |
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 |
4.495 |
0.000 |
0.000 |
y |
0.000 |
13.630 |
0.000 |
z |
0.000 |
0.000 |
16.185 |
<r2> (average value of r
2) Å
2
<r2> |
363.513 |
(<r2>)1/2 |
19.066 |