Vibrational Frequencies calculated at HF/Def2TZVPP
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 |
3307 |
2997 |
0.00 |
|
|
|
2 |
Ag |
3273 |
2967 |
0.00 |
|
|
|
3 |
Ag |
2175 |
1971 |
0.00 |
|
|
|
4 |
Ag |
1629 |
1476 |
0.00 |
|
|
|
5 |
Ag |
1513 |
1372 |
0.00 |
|
|
|
6 |
Ag |
1244 |
1128 |
0.00 |
|
|
|
7 |
Ag |
1115 |
1011 |
0.00 |
|
|
|
8 |
Ag |
1011 |
916 |
0.00 |
|
|
|
9 |
Ag |
578 |
524 |
0.00 |
|
|
|
10 |
Ag |
258 |
234 |
0.00 |
|
|
|
11 |
Au |
3351 |
3037 |
4.53 |
|
|
|
12 |
Au |
1109 |
1005 |
3.32 |
|
|
|
13 |
Au |
1009 |
914 |
40.77 |
|
|
|
14 |
Au |
537 |
487 |
2.46 |
|
|
|
15 |
Au |
392 |
356 |
16.59 |
|
|
|
16 |
Au |
83 |
75 |
0.42 |
|
|
|
17 |
Bg |
3351 |
3037 |
0.00 |
|
|
|
18 |
Bg |
1111 |
1007 |
0.00 |
|
|
|
19 |
Bg |
998 |
905 |
0.00 |
|
|
|
20 |
Bg |
739 |
670 |
0.00 |
|
|
|
21 |
Bg |
360 |
326 |
0.00 |
|
|
|
22 |
Bu |
3315 |
3004 |
5.12 |
|
|
|
23 |
Bu |
3274 |
2967 |
13.97 |
|
|
|
24 |
Bu |
2180 |
1976 |
209.25 |
|
|
|
25 |
Bu |
1584 |
1435 |
0.08 |
|
|
|
26 |
Bu |
1371 |
1242 |
34.06 |
|
|
|
27 |
Bu |
1183 |
1073 |
1.55 |
|
|
|
28 |
Bu |
1012 |
917 |
112.48 |
|
|
|
29 |
Bu |
600 |
544 |
40.85 |
|
|
|
30 |
Bu |
135 |
122 |
1.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21897.5 cm
-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 19847.9 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/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.128 |
|
|
|
2 |
C |
-0.128 |
|
|
|
3 |
C |
-0.017 |
|
|
|
4 |
C |
-0.017 |
|
|
|
5 |
C |
-0.108 |
|
|
|
6 |
C |
-0.108 |
|
|
|
7 |
H |
0.085 |
|
|
|
8 |
H |
0.085 |
|
|
|
9 |
H |
0.084 |
|
|
|
10 |
H |
0.084 |
|
|
|
11 |
H |
0.084 |
|
|
|
12 |
H |
0.084 |
|
|
|
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 |
-35.425 |
3.631 |
0.000 |
y |
3.631 |
-31.702 |
0.000 |
z |
0.000 |
0.000 |
-36.995 |
|
Traceless |
| x | y | z |
x |
-1.076 |
3.631 |
0.000 |
y |
3.631 |
4.507 |
0.000 |
z |
0.000 |
0.000 |
-3.431 |
|
Polar |
3z2-r2 | -6.862 |
x2-y2 | -3.722 |
xy | 3.631 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.629 |
5.897 |
0.000 |
y |
5.897 |
20.427 |
0.000 |
z |
0.000 |
0.000 |
6.544 |
<r2> (average value of r
2) Å
2
<r2> |
239.835 |
(<r2>)1/2 |
15.487 |