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 |
3665 |
3322 |
0.00 |
566.46 |
0.30 |
0.47 |
2 |
Ag |
2436 |
2208 |
0.00 |
91.65 |
0.35 |
0.51 |
3 |
Ag |
1271 |
1152 |
0.00 |
12.37 |
0.73 |
0.85 |
4 |
Ag |
999 |
905 |
0.00 |
55.66 |
0.21 |
0.35 |
5 |
Ag |
321 |
291 |
0.00 |
7.30 |
0.63 |
0.77 |
6 |
Au |
1050 |
951 |
154.30 |
0.00 |
0.00 |
0.00 |
7 |
Au |
277 |
251 |
0.72 |
0.00 |
0.00 |
0.00 |
8 |
Bg |
701 |
635 |
0.00 |
7.01 |
0.75 |
0.86 |
9 |
Bu |
3666 |
3323 |
51.14 |
0.00 |
0.00 |
0.00 |
10 |
Bu |
1884 |
1708 |
344.86 |
0.00 |
0.00 |
0.00 |
11 |
Bu |
1267 |
1148 |
352.98 |
0.00 |
0.00 |
0.00 |
12 |
Bu |
317 |
288 |
13.02 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 8926.3 cm
-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 8090.8 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 |
0.129 |
|
|
|
2 |
C |
0.129 |
|
|
|
3 |
N |
-0.329 |
|
|
|
4 |
N |
-0.329 |
|
|
|
5 |
H |
0.200 |
|
|
|
6 |
H |
0.200 |
|
|
|
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 |
-21.076 |
-7.787 |
0.000 |
y |
-7.787 |
-24.502 |
0.000 |
z |
0.000 |
0.000 |
-23.132 |
|
Traceless |
| x | y | z |
x |
2.741 |
-7.787 |
0.000 |
y |
-7.787 |
-2.397 |
0.000 |
z |
0.000 |
0.000 |
-0.343 |
|
Polar |
3z2-r2 | -0.686 |
x2-y2 | 3.425 |
xy | -7.787 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.755 |
-1.367 |
0.000 |
y |
-1.367 |
11.064 |
0.000 |
z |
0.000 |
0.000 |
3.082 |
<r2> (average value of r
2) Å
2
<r2> |
79.272 |
(<r2>)1/2 |
8.903 |