Vibrational Frequencies calculated at HF/cc-pVDZ
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 |
3964 |
3599 |
0.00 |
|
|
|
2 |
Ag |
3813 |
3463 |
0.00 |
|
|
|
3 |
Ag |
1999 |
1815 |
0.00 |
|
|
|
4 |
Ag |
1754 |
1593 |
0.00 |
|
|
|
5 |
Ag |
1559 |
1415 |
0.00 |
|
|
|
6 |
Ag |
1208 |
1097 |
0.00 |
|
|
|
7 |
Ag |
845 |
767 |
0.00 |
|
|
|
8 |
Ag |
581 |
527 |
0.00 |
|
|
|
9 |
Ag |
442 |
401 |
0.00 |
|
|
|
10 |
Au |
713 |
647 |
17.89 |
|
|
|
11 |
Au |
511 |
464 |
114.96 |
|
|
|
12 |
Au |
310 |
282 |
426.79 |
|
|
|
13 |
Au |
79 |
72 |
0.18 |
|
|
|
14 |
Bg |
935 |
849 |
0.00 |
|
|
|
15 |
Bg |
679 |
617 |
0.00 |
|
|
|
16 |
Bg |
294 |
267 |
0.00 |
|
|
|
17 |
Bu |
3965 |
3600 |
226.37 |
|
|
|
18 |
Bu |
3814 |
3463 |
171.24 |
|
|
|
19 |
Bu |
1953 |
1773 |
940.67 |
|
|
|
20 |
Bu |
1727 |
1569 |
344.54 |
|
|
|
21 |
Bu |
1418 |
1287 |
237.03 |
|
|
|
22 |
Bu |
1190 |
1081 |
1.24 |
|
|
|
23 |
Bu |
634 |
575 |
40.93 |
|
|
|
24 |
Bu |
306 |
278 |
37.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17346.0 cm
-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 15750.2 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.284 |
0.712 |
|
|
2 |
C |
0.284 |
0.712 |
|
|
3 |
O |
-0.385 |
-0.604 |
|
|
4 |
O |
-0.385 |
-0.604 |
|
|
5 |
N |
-0.176 |
-0.935 |
|
|
6 |
N |
-0.176 |
-0.935 |
|
|
7 |
H |
0.131 |
0.433 |
|
|
8 |
H |
0.147 |
0.395 |
|
|
9 |
H |
0.131 |
0.433 |
|
|
10 |
H |
0.147 |
0.395 |
|
|
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 |
-30.623 |
-11.864 |
0.000 |
y |
-11.864 |
-33.056 |
0.000 |
z |
0.000 |
0.000 |
-34.675 |
|
Traceless |
| x | y | z |
x |
3.243 |
-11.864 |
0.000 |
y |
-11.864 |
-0.407 |
0.000 |
z |
0.000 |
0.000 |
-2.836 |
|
Polar |
3z2-r2 | -5.672 |
x2-y2 | 2.433 |
xy | -11.864 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.757 |
-0.144 |
0.000 |
y |
-0.144 |
5.460 |
0.000 |
z |
0.000 |
0.000 |
2.698 |
<r2> (average value of r
2) Å
2
<r2> |
142.578 |
(<r2>)1/2 |
11.941 |