Vibrational Frequencies calculated at B1B95/3-21G
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 |
3236 |
3096 |
0.00 |
974.30 |
0.31 |
0.48 |
2 |
Ag |
2347 |
2246 |
0.00 |
3.08 |
0.47 |
0.64 |
3 |
Ag |
1164 |
1114 |
0.00 |
37.22 |
0.74 |
0.85 |
4 |
Ag |
951 |
910 |
0.00 |
30.21 |
0.31 |
0.47 |
5 |
Ag |
458 |
438 |
0.00 |
4.63 |
0.66 |
0.80 |
6 |
Au |
994 |
951 |
158.86 |
0.00 |
0.00 |
0.00 |
7 |
Au |
306 |
293 |
0.13 |
0.00 |
0.00 |
0.00 |
8 |
Bg |
870 |
833 |
0.00 |
3.28 |
0.75 |
0.86 |
9 |
Bu |
3236 |
3096 |
14.53 |
0.00 |
0.00 |
0.00 |
10 |
Bu |
1789 |
1711 |
111.84 |
0.00 |
0.00 |
0.00 |
11 |
Bu |
1147 |
1097 |
487.93 |
0.00 |
0.00 |
0.00 |
12 |
Bu |
317 |
303 |
42.59 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 8407.9 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 8043.9 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 B1B95/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.424 |
|
|
|
2 |
C |
0.424 |
|
|
|
3 |
N |
-0.718 |
|
|
|
4 |
N |
-0.718 |
|
|
|
5 |
H |
0.295 |
|
|
|
6 |
H |
0.295 |
|
|
|
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 |
-21.546 |
-8.630 |
0.000 |
y |
-8.630 |
-22.616 |
0.000 |
z |
0.000 |
0.000 |
-22.353 |
|
Traceless |
| x | y | z |
x |
0.938 |
-8.630 |
0.000 |
y |
-8.630 |
-0.666 |
0.000 |
z |
0.000 |
0.000 |
-0.272 |
|
Polar |
3z2-r2 | -0.544 |
x2-y2 | 1.070 |
xy | -8.630 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.260 |
-1.115 |
0.000 |
y |
-1.115 |
10.096 |
0.000 |
z |
0.000 |
0.000 |
1.525 |
<r2> (average value of r
2) Å
2
<r2> |
80.914 |
(<r2>)1/2 |
8.995 |