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 |
3660 |
3325 |
0.00 |
602.62 |
0.31 |
0.48 |
2 |
Ag |
2463 |
2238 |
0.00 |
89.89 |
0.32 |
0.48 |
3 |
Ag |
1277 |
1160 |
0.00 |
12.74 |
0.74 |
0.85 |
4 |
Ag |
1000 |
909 |
0.00 |
49.04 |
0.28 |
0.44 |
5 |
Ag |
303 |
276 |
0.00 |
5.79 |
0.67 |
0.80 |
6 |
Au |
1053 |
956 |
164.11 |
0.00 |
0.00 |
0.00 |
7 |
Au |
280 |
255 |
0.54 |
0.00 |
0.00 |
0.00 |
8 |
Bg |
704 |
640 |
0.00 |
9.70 |
0.75 |
0.86 |
9 |
Bu |
3661 |
3326 |
35.63 |
0.00 |
0.00 |
0.00 |
10 |
Bu |
1889 |
1716 |
323.71 |
0.00 |
0.00 |
0.00 |
11 |
Bu |
1278 |
1162 |
338.42 |
0.00 |
0.00 |
0.00 |
12 |
Bu |
320 |
291 |
17.01 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 8944.5 cm
-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 8126.1 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 |
0.248 |
|
|
|
2 |
C |
0.248 |
|
|
|
3 |
N |
-0.454 |
|
|
|
4 |
N |
-0.454 |
|
|
|
5 |
H |
0.207 |
|
|
|
6 |
H |
0.207 |
|
|
|
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 |
-20.949 |
-7.970 |
0.000 |
y |
-7.970 |
-24.555 |
0.000 |
z |
0.000 |
0.000 |
-22.918 |
|
Traceless |
| x | y | z |
x |
2.787 |
-7.970 |
0.000 |
y |
-7.970 |
-2.621 |
0.000 |
z |
0.000 |
0.000 |
-0.166 |
|
Polar |
3z2-r2 | -0.333 |
x2-y2 | 3.605 |
xy | -7.970 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.073 |
-1.398 |
0.000 |
y |
-1.398 |
10.498 |
0.000 |
z |
0.000 |
0.000 |
2.354 |
<r2> (average value of r
2) Å
2
<r2> |
79.336 |
(<r2>)1/2 |
8.907 |