Vibrational Frequencies calculated at PBE1PBE/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 |
3162 |
3013 |
0.00 |
|
|
|
2 |
Ag |
3062 |
2919 |
0.00 |
|
|
|
3 |
Ag |
1729 |
1648 |
0.00 |
|
|
|
4 |
Ag |
1497 |
1427 |
0.00 |
|
|
|
5 |
Ag |
1431 |
1364 |
0.00 |
|
|
|
6 |
Ag |
1237 |
1179 |
0.00 |
|
|
|
7 |
Ag |
950 |
906 |
0.00 |
|
|
|
8 |
Ag |
605 |
576 |
0.00 |
|
|
|
9 |
Au |
3151 |
3003 |
24.11 |
|
|
|
10 |
Au |
1499 |
1429 |
15.37 |
|
|
|
11 |
Au |
1149 |
1095 |
0.23 |
|
|
|
12 |
Au |
294 |
281 |
7.13 |
|
|
|
13 |
Au |
168 |
160 |
3.22 |
|
|
|
14 |
Bg |
3151 |
3003 |
0.00 |
|
|
|
15 |
Bg |
1498 |
1427 |
0.00 |
|
|
|
16 |
Bg |
1047 |
998 |
0.00 |
|
|
|
17 |
Bg |
234 |
223 |
0.00 |
|
|
|
18 |
Bu |
3161 |
3013 |
32.15 |
|
|
|
19 |
Bu |
3061 |
2918 |
43.37 |
|
|
|
20 |
Bu |
1505 |
1434 |
26.42 |
|
|
|
21 |
Bu |
1432 |
1365 |
2.27 |
|
|
|
22 |
Bu |
1154 |
1100 |
0.32 |
|
|
|
23 |
Bu |
1061 |
1012 |
9.56 |
|
|
|
24 |
Bu |
353 |
337 |
15.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18795.1 cm
-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 17913.6 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 PBE1PBE/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.181 |
|
|
|
2 |
N |
-0.181 |
|
|
|
3 |
C |
-0.388 |
|
|
|
4 |
C |
-0.388 |
|
|
|
5 |
H |
0.183 |
|
|
|
6 |
H |
0.183 |
|
|
|
7 |
H |
0.193 |
|
|
|
8 |
H |
0.193 |
|
|
|
9 |
H |
0.193 |
|
|
|
10 |
H |
0.193 |
|
|
|
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 |
-27.262 |
-1.540 |
0.000 |
y |
-1.540 |
-19.942 |
0.000 |
z |
0.000 |
0.000 |
-24.253 |
|
Traceless |
| x | y | z |
x |
-5.165 |
-1.540 |
0.000 |
y |
-1.540 |
5.815 |
0.000 |
z |
0.000 |
0.000 |
-0.651 |
|
Polar |
3z2-r2 | -1.302 |
x2-y2 | -7.320 |
xy | -1.540 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.541 |
-0.153 |
0.000 |
y |
-0.153 |
7.963 |
0.000 |
z |
0.000 |
0.000 |
3.997 |
<r2> (average value of r
2) Å
2
<r2> |
92.548 |
(<r2>)1/2 |
9.620 |