Vibrational Frequencies calculated at HF/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 |
3369 |
3061 |
0.00 |
|
|
|
2 |
Ag |
3298 |
2996 |
0.00 |
|
|
|
3 |
Ag |
3292 |
2990 |
0.00 |
|
|
|
4 |
Ag |
3281 |
2980 |
0.00 |
|
|
|
5 |
Ag |
1878 |
1706 |
0.00 |
|
|
|
6 |
Ag |
1778 |
1616 |
0.00 |
|
|
|
7 |
Ag |
1547 |
1405 |
0.00 |
|
|
|
8 |
Ag |
1438 |
1307 |
0.00 |
|
|
|
9 |
Ag |
1419 |
1289 |
0.00 |
|
|
|
10 |
Ag |
1299 |
1180 |
0.00 |
|
|
|
11 |
Ag |
1010 |
918 |
0.00 |
|
|
|
12 |
Ag |
469 |
426 |
0.00 |
|
|
|
13 |
Ag |
376 |
342 |
0.00 |
|
|
|
14 |
Au |
1150 |
1045 |
72.77 |
|
|
|
15 |
Au |
1080 |
982 |
43.77 |
|
|
|
16 |
Au |
1051 |
955 |
69.90 |
|
|
|
17 |
Au |
774 |
704 |
14.92 |
|
|
|
18 |
Au |
269 |
244 |
2.62 |
|
|
|
19 |
Au |
99 |
90 |
0.26 |
|
|
|
20 |
Bg |
1126 |
1023 |
0.00 |
|
|
|
21 |
Bg |
1057 |
960 |
0.00 |
|
|
|
22 |
Bg |
997 |
905 |
0.00 |
|
|
|
23 |
Bg |
668 |
607 |
0.00 |
|
|
|
24 |
Bg |
213 |
194 |
0.00 |
|
|
|
25 |
Bu |
3369 |
3061 |
40.72 |
|
|
|
26 |
Bu |
3302 |
3000 |
46.46 |
|
|
|
27 |
Bu |
3291 |
2990 |
11.54 |
|
|
|
28 |
Bu |
3279 |
2979 |
11.51 |
|
|
|
29 |
Bu |
1838 |
1670 |
33.69 |
|
|
|
30 |
Bu |
1579 |
1434 |
4.15 |
|
|
|
31 |
Bu |
1429 |
1298 |
4.79 |
|
|
|
32 |
Bu |
1381 |
1255 |
4.50 |
|
|
|
33 |
Bu |
1217 |
1105 |
6.71 |
|
|
|
34 |
Bu |
1036 |
941 |
1.65 |
|
|
|
35 |
Bu |
579 |
526 |
5.33 |
|
|
|
36 |
Bu |
159 |
144 |
2.79 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 27697.4 cm
-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 25163.1 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 HF/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.088 |
|
|
|
2 |
C |
-0.088 |
|
|
|
3 |
C |
-0.134 |
|
|
|
4 |
C |
-0.134 |
|
|
|
5 |
C |
-0.180 |
|
|
|
6 |
C |
-0.180 |
|
|
|
7 |
H |
0.094 |
|
|
|
8 |
H |
0.094 |
|
|
|
9 |
H |
0.095 |
|
|
|
10 |
H |
0.095 |
|
|
|
11 |
H |
0.111 |
|
|
|
12 |
H |
0.111 |
|
|
|
13 |
H |
0.101 |
|
|
|
14 |
H |
0.101 |
|
|
|
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 |
-33.697 |
-0.517 |
0.000 |
y |
-0.517 |
-33.951 |
0.000 |
z |
0.000 |
0.000 |
-42.662 |
|
Traceless |
| x | y | z |
x |
4.609 |
-0.517 |
0.000 |
y |
-0.517 |
4.229 |
0.000 |
z |
0.000 |
0.000 |
-8.838 |
|
Polar |
3z2-r2 | -17.675 |
x2-y2 | 0.253 |
xy | -0.517 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.972 |
3.522 |
0.000 |
y |
3.522 |
21.315 |
0.000 |
z |
0.000 |
0.000 |
4.642 |
<r2> (average value of r
2) Å
2
<r2> |
254.806 |
(<r2>)1/2 |
15.963 |