Vibrational Frequencies calculated at mPW1PW91/6-31G**
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 |
3161 |
3008 |
0.00 |
|
|
|
2 |
Ag |
3058 |
2910 |
0.00 |
|
|
|
3 |
Ag |
1725 |
1641 |
0.00 |
|
|
|
4 |
Ag |
1485 |
1413 |
0.00 |
|
|
|
5 |
Ag |
1421 |
1353 |
0.00 |
|
|
|
6 |
Ag |
1233 |
1173 |
0.00 |
|
|
|
7 |
Ag |
944 |
898 |
0.00 |
|
|
|
8 |
Ag |
602 |
573 |
0.00 |
|
|
|
9 |
Au |
3149 |
2996 |
24.91 |
|
|
|
10 |
Au |
1489 |
1417 |
14.84 |
|
|
|
11 |
Au |
1143 |
1087 |
0.24 |
|
|
|
12 |
Au |
294 |
280 |
7.31 |
|
|
|
13 |
Au |
166 |
158 |
3.12 |
|
|
|
14 |
Bg |
3149 |
2997 |
0.00 |
|
|
|
15 |
Bg |
1488 |
1416 |
0.00 |
|
|
|
16 |
Bg |
1041 |
991 |
0.00 |
|
|
|
17 |
Bg |
232 |
221 |
0.00 |
|
|
|
18 |
Bu |
3160 |
3007 |
32.54 |
|
|
|
19 |
Bu |
3057 |
2908 |
44.81 |
|
|
|
20 |
Bu |
1492 |
1420 |
25.65 |
|
|
|
21 |
Bu |
1423 |
1354 |
1.81 |
|
|
|
22 |
Bu |
1148 |
1092 |
0.35 |
|
|
|
23 |
Bu |
1054 |
1003 |
9.64 |
|
|
|
24 |
Bu |
353 |
335 |
15.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18733.1 cm
-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 17824.6 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 mPW1PW91/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.195 |
|
|
|
2 |
N |
-0.195 |
|
|
|
3 |
C |
-0.252 |
|
|
|
4 |
C |
-0.252 |
|
|
|
5 |
H |
0.141 |
|
|
|
6 |
H |
0.141 |
|
|
|
7 |
H |
0.153 |
|
|
|
8 |
H |
0.153 |
|
|
|
9 |
H |
0.153 |
|
|
|
10 |
H |
0.153 |
|
|
|
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 |
-27.182 |
-1.567 |
0.000 |
y |
-1.567 |
-19.794 |
0.000 |
z |
0.000 |
0.000 |
-24.199 |
|
Traceless |
| x | y | z |
x |
-5.186 |
-1.567 |
0.000 |
y |
-1.567 |
5.896 |
0.000 |
z |
0.000 |
0.000 |
-0.711 |
|
Polar |
3z2-r2 | -1.421 |
x2-y2 | -7.388 |
xy | -1.567 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.591 |
-0.166 |
0.000 |
y |
-0.166 |
8.048 |
0.000 |
z |
0.000 |
0.000 |
4.046 |
<r2> (average value of r
2) Å
2
<r2> |
92.533 |
(<r2>)1/2 |
9.619 |