Vibrational Frequencies calculated at B3LYP/SDD
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 |
3120 |
2999 |
0.00 |
|
|
|
2 |
Ag |
3057 |
2939 |
0.00 |
|
|
|
3 |
Ag |
1523 |
1464 |
0.00 |
|
|
|
4 |
Ag |
1504 |
1446 |
0.00 |
|
|
|
5 |
Ag |
1401 |
1347 |
0.00 |
|
|
|
6 |
Ag |
1308 |
1257 |
0.00 |
|
|
|
7 |
Ag |
1103 |
1061 |
0.00 |
|
|
|
8 |
Ag |
1035 |
995 |
0.00 |
|
|
|
9 |
Ag |
696 |
669 |
0.00 |
|
|
|
10 |
Ag |
323 |
311 |
0.00 |
|
|
|
11 |
Ag |
210 |
202 |
0.00 |
|
|
|
12 |
Au |
3203 |
3079 |
48.32 |
|
|
|
13 |
Au |
3127 |
3006 |
34.73 |
|
|
|
14 |
Au |
1322 |
1271 |
2.69 |
|
|
|
15 |
Au |
1120 |
1076 |
0.69 |
|
|
|
16 |
Au |
913 |
878 |
1.15 |
|
|
|
17 |
Au |
773 |
743 |
12.05 |
|
|
|
18 |
Au |
94 |
90 |
1.26 |
|
|
|
19 |
Au |
51 |
49 |
6.62 |
|
|
|
20 |
Bg |
3201 |
3077 |
0.00 |
|
|
|
21 |
Bg |
3103 |
2983 |
0.00 |
|
|
|
22 |
Bg |
1333 |
1281 |
0.00 |
|
|
|
23 |
Bg |
1264 |
1215 |
0.00 |
|
|
|
24 |
Bg |
1066 |
1024 |
0.00 |
|
|
|
25 |
Bg |
803 |
772 |
0.00 |
|
|
|
26 |
Bg |
135 |
130 |
0.00 |
|
|
|
27 |
Bu |
3121 |
3000 |
53.18 |
|
|
|
28 |
Bu |
3064 |
2946 |
29.96 |
|
|
|
29 |
Bu |
1535 |
1475 |
16.00 |
|
|
|
30 |
Bu |
1503 |
1444 |
4.43 |
|
|
|
31 |
Bu |
1365 |
1312 |
62.81 |
|
|
|
32 |
Bu |
1269 |
1220 |
9.25 |
|
|
|
33 |
Bu |
1053 |
1013 |
25.64 |
|
|
|
34 |
Bu |
674 |
648 |
72.04 |
|
|
|
35 |
Bu |
396 |
381 |
23.99 |
|
|
|
36 |
Bu |
99 |
95 |
5.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25432.9 cm
-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 24448.6 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/SDD
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
-0.090 |
|
|
|
2 |
Cl |
-0.090 |
|
|
|
3 |
C |
-0.538 |
|
|
|
4 |
C |
-0.538 |
|
|
|
5 |
C |
-0.270 |
|
|
|
6 |
C |
-0.270 |
|
|
|
7 |
H |
0.246 |
|
|
|
8 |
H |
0.246 |
|
|
|
9 |
H |
0.246 |
|
|
|
10 |
H |
0.246 |
|
|
|
11 |
H |
0.203 |
|
|
|
12 |
H |
0.203 |
|
|
|
13 |
H |
0.203 |
|
|
|
14 |
H |
0.203 |
|
|
|
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 |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-50.946 |
7.422 |
0.000 |
y |
7.422 |
-71.479 |
0.000 |
z |
0.000 |
0.000 |
-49.910 |
|
Traceless |
| x | y | z |
x |
9.749 |
7.422 |
0.000 |
y |
7.422 |
-21.051 |
0.000 |
z |
0.000 |
0.000 |
11.302 |
|
Polar |
3z2-r2 | 22.605 |
x2-y2 | 20.534 |
xy | 7.422 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.194 |
-1.583 |
0.000 |
y |
-1.583 |
13.253 |
0.000 |
z |
0.000 |
0.000 |
6.041 |
<r2> (average value of r
2) Å
2
<r2> |
540.736 |
(<r2>)1/2 |
23.254 |