Vibrational Frequencies calculated at BLYP/6-31+G**
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 |
3273 |
3256 |
0.00 |
734.13 |
0.35 |
0.52 |
2 |
Ag |
1985 |
1975 |
0.00 |
39.70 |
0.35 |
0.51 |
3 |
Ag |
1145 |
1139 |
0.00 |
36.55 |
0.70 |
0.82 |
4 |
Ag |
905 |
900 |
0.00 |
47.99 |
0.16 |
0.28 |
5 |
Ag |
362 |
360 |
0.00 |
6.04 |
0.25 |
0.40 |
6 |
Au |
919 |
914 |
127.37 |
0.00 |
0.00 |
0.00 |
7 |
Au |
248 |
247 |
0.14 |
0.00 |
0.00 |
0.00 |
8 |
Bg |
705 |
701 |
0.00 |
6.30 |
0.75 |
0.86 |
9 |
Bu |
3274 |
3257 |
0.90 |
0.00 |
0.00 |
0.00 |
10 |
Bu |
1690 |
1681 |
152.71 |
0.00 |
0.00 |
0.00 |
11 |
Bu |
1092 |
1086 |
384.32 |
0.00 |
0.00 |
0.00 |
12 |
Bu |
272 |
270 |
9.09 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 7934.5 cm
-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 7892.5 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 BLYP/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.119 |
|
|
|
2 |
C |
0.119 |
|
|
|
3 |
N |
-0.398 |
|
|
|
4 |
N |
-0.398 |
|
|
|
5 |
H |
0.279 |
|
|
|
6 |
H |
0.279 |
|
|
|
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 |
-20.352 |
-7.467 |
0.000 |
y |
-7.467 |
-24.271 |
0.000 |
z |
0.000 |
0.000 |
-23.470 |
|
Traceless |
| x | y | z |
x |
3.518 |
-7.467 |
0.000 |
y |
-7.467 |
-2.360 |
0.000 |
z |
0.000 |
0.000 |
-1.159 |
|
Polar |
3z2-r2 | -2.317 |
x2-y2 | 3.919 |
xy | -7.467 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.946 |
-2.425 |
0.000 |
y |
-2.425 |
11.572 |
0.000 |
z |
0.000 |
0.000 |
3.219 |
<r2> (average value of r
2) Å
2
<r2> |
81.770 |
(<r2>)1/2 |
9.043 |