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 |
Ag |
3175 |
3049 |
0.00 |
|
|
|
2 |
Ag |
3065 |
2944 |
0.00 |
|
|
|
3 |
Ag |
1811 |
1739 |
0.00 |
|
|
|
4 |
Ag |
1485 |
1426 |
0.00 |
|
|
|
5 |
Ag |
1419 |
1363 |
0.00 |
|
|
|
6 |
Ag |
1294 |
1242 |
0.00 |
|
|
|
7 |
Ag |
1024 |
983 |
0.00 |
|
|
|
8 |
Ag |
688 |
661 |
0.00 |
|
|
|
9 |
Ag |
524 |
503 |
0.00 |
|
|
|
10 |
Ag |
363 |
349 |
0.00 |
|
|
|
11 |
Au |
3124 |
3000 |
6.62 |
|
|
|
12 |
Au |
1489 |
1430 |
18.80 |
|
|
|
13 |
Au |
973 |
934 |
6.29 |
|
|
|
14 |
Au |
348 |
335 |
5.18 |
|
|
|
15 |
Au |
117 |
113 |
0.03 |
|
|
|
16 |
Au |
56 |
54 |
10.13 |
|
|
|
17 |
Bg |
3124 |
3000 |
0.00 |
|
|
|
18 |
Bg |
1493 |
1434 |
0.00 |
|
|
|
19 |
Bg |
1079 |
1036 |
0.00 |
|
|
|
20 |
Bg |
626 |
601 |
0.00 |
|
|
|
21 |
Bg |
114 |
109 |
0.00 |
|
|
|
22 |
Bu |
3176 |
3050 |
15.43 |
|
|
|
23 |
Bu |
3065 |
2943 |
0.43 |
|
|
|
24 |
Bu |
1810 |
1738 |
209.55 |
|
|
|
25 |
Bu |
1486 |
1427 |
26.78 |
|
|
|
26 |
Bu |
1413 |
1357 |
61.92 |
|
|
|
27 |
Bu |
1145 |
1099 |
87.37 |
|
|
|
28 |
Bu |
919 |
882 |
21.91 |
|
|
|
29 |
Bu |
542 |
521 |
40.15 |
|
|
|
30 |
Bu |
240 |
230 |
16.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20593.0 cm
-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 19775.4 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 |
0.385 |
|
|
|
2 |
C |
0.385 |
|
|
|
3 |
C |
-0.523 |
|
|
|
4 |
C |
-0.523 |
|
|
|
5 |
O |
-0.415 |
|
|
|
6 |
O |
-0.415 |
|
|
|
7 |
H |
0.178 |
|
|
|
8 |
H |
0.178 |
|
|
|
9 |
H |
0.188 |
|
|
|
10 |
H |
0.188 |
|
|
|
11 |
H |
0.188 |
|
|
|
12 |
H |
0.188 |
|
|
|
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 |
-38.035 |
7.112 |
0.000 |
y |
7.112 |
-36.290 |
0.000 |
z |
0.000 |
0.000 |
-33.131 |
|
Traceless |
| x | y | z |
x |
-3.325 |
7.112 |
0.000 |
y |
7.112 |
-0.707 |
0.000 |
z |
0.000 |
0.000 |
4.031 |
|
Polar |
3z2-r2 | 8.063 |
x2-y2 | -1.745 |
xy | 7.112 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.961 |
0.027 |
0.000 |
y |
0.027 |
7.256 |
0.000 |
z |
0.000 |
0.000 |
4.660 |
<r2> (average value of r
2) Å
2
<r2> |
163.512 |
(<r2>)1/2 |
12.787 |