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 |
Ag |
3086 |
2982 |
0.00 |
|
|
|
2 |
Ag |
3037 |
2934 |
0.00 |
|
|
|
3 |
Ag |
1508 |
1457 |
0.00 |
|
|
|
4 |
Ag |
1503 |
1452 |
0.00 |
|
|
|
5 |
Ag |
1408 |
1361 |
0.00 |
|
|
|
6 |
Ag |
1316 |
1272 |
0.00 |
|
|
|
7 |
Ag |
1085 |
1049 |
0.00 |
|
|
|
8 |
Ag |
1031 |
996 |
0.00 |
|
|
|
9 |
Ag |
739 |
714 |
0.00 |
|
|
|
10 |
Ag |
330 |
319 |
0.00 |
|
|
|
11 |
Ag |
220 |
212 |
0.00 |
|
|
|
12 |
Au |
3146 |
3040 |
37.05 |
|
|
|
13 |
Au |
3086 |
2982 |
24.05 |
|
|
|
14 |
Au |
1337 |
1292 |
2.97 |
|
|
|
15 |
Au |
1150 |
1111 |
3.78 |
|
|
|
16 |
Au |
913 |
882 |
1.66 |
|
|
|
17 |
Au |
752 |
726 |
5.37 |
|
|
|
18 |
Au |
102 |
98 |
1.16 |
|
|
|
19 |
Au |
57 |
55 |
5.60 |
|
|
|
20 |
Bg |
3143 |
3037 |
0.00 |
|
|
|
21 |
Bg |
3066 |
2962 |
0.00 |
|
|
|
22 |
Bg |
1349 |
1304 |
0.00 |
|
|
|
23 |
Bg |
1273 |
1230 |
0.00 |
|
|
|
24 |
Bg |
1088 |
1051 |
0.00 |
|
|
|
25 |
Bg |
787 |
761 |
0.00 |
|
|
|
26 |
Bg |
148 |
143 |
0.00 |
|
|
|
27 |
Bu |
3088 |
2984 |
54.24 |
|
|
|
28 |
Bu |
3044 |
2942 |
22.72 |
|
|
|
29 |
Bu |
1525 |
1474 |
9.08 |
|
|
|
30 |
Bu |
1499 |
1449 |
1.18 |
|
|
|
31 |
Bu |
1370 |
1324 |
72.36 |
|
|
|
32 |
Bu |
1261 |
1218 |
13.56 |
|
|
|
33 |
Bu |
1032 |
997 |
20.18 |
|
|
|
34 |
Bu |
718 |
694 |
89.52 |
|
|
|
35 |
Bu |
414 |
400 |
17.52 |
|
|
|
36 |
Bu |
101 |
98 |
5.34 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25355.2 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 24500.7 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 |
Cl |
-0.101 |
|
|
-0.183 |
2 |
Cl |
-0.101 |
|
|
-0.183 |
3 |
C |
-0.474 |
|
|
-0.230 |
4 |
C |
-0.474 |
|
|
-0.239 |
5 |
C |
-0.404 |
|
|
0.170 |
6 |
C |
-0.404 |
|
|
0.190 |
7 |
H |
0.259 |
|
|
0.132 |
8 |
H |
0.259 |
|
|
0.132 |
9 |
H |
0.259 |
|
|
0.134 |
10 |
H |
0.259 |
|
|
0.134 |
11 |
H |
0.230 |
|
|
-0.012 |
12 |
H |
0.230 |
|
|
-0.016 |
13 |
H |
0.230 |
|
|
-0.016 |
14 |
H |
0.230 |
|
|
-0.012 |
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
0.005 |
-0.001 |
0.000 |
0.005 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-52.694 |
6.661 |
0.000 |
y |
6.661 |
-70.091 |
0.000 |
z |
0.000 |
0.000 |
-51.456 |
|
Traceless |
| x | y | z |
x |
8.079 |
6.661 |
0.000 |
y |
6.661 |
-18.016 |
0.000 |
z |
0.000 |
0.000 |
9.937 |
|
Polar |
3z2-r2 | 19.873 |
x2-y2 | 17.397 |
xy | 6.661 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.573 |
-1.818 |
0.000 |
y |
-1.818 |
14.167 |
0.000 |
z |
0.000 |
0.000 |
7.141 |
<r2> (average value of r
2) Å
2
<r2> |
524.839 |
(<r2>)1/2 |
22.909 |