Vibrational Frequencies calculated at TPSSh/aug-cc-pVTZ
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 |
3104 |
2996 |
0.00 |
|
|
|
2 |
Ag |
3014 |
2909 |
0.00 |
|
|
|
3 |
Ag |
1646 |
1589 |
0.00 |
|
|
|
4 |
Ag |
1479 |
1427 |
0.00 |
|
|
|
5 |
Ag |
1404 |
1355 |
0.00 |
|
|
|
6 |
Ag |
1205 |
1163 |
0.00 |
|
|
|
7 |
Ag |
910 |
879 |
0.00 |
|
|
|
8 |
Ag |
582 |
562 |
0.00 |
|
|
|
9 |
Au |
3093 |
2985 |
22.74 |
|
|
|
10 |
Au |
1480 |
1429 |
14.81 |
|
|
|
11 |
Au |
1136 |
1096 |
2.19 |
|
|
|
12 |
Au |
288 |
278 |
6.75 |
|
|
|
13 |
Au |
160 |
154 |
1.83 |
|
|
|
14 |
Bg |
3093 |
2985 |
0.00 |
|
|
|
15 |
Bg |
1480 |
1429 |
0.00 |
|
|
|
16 |
Bg |
1033 |
997 |
0.00 |
|
|
|
17 |
Bg |
223 |
215 |
0.00 |
|
|
|
18 |
Bu |
3103 |
2995 |
36.77 |
|
|
|
19 |
Bu |
3012 |
2908 |
53.32 |
|
|
|
20 |
Bu |
1486 |
1434 |
30.24 |
|
|
|
21 |
Bu |
1410 |
1361 |
1.68 |
|
|
|
22 |
Bu |
1132 |
1093 |
2.24 |
|
|
|
23 |
Bu |
1007 |
972 |
9.01 |
|
|
|
24 |
Bu |
342 |
330 |
15.69 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18411.8 cm
-1
Scaled (by 0.9652) Zero Point Vibrational Energy (zpe) 17771.0 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 TPSSh/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.297 |
|
|
|
2 |
N |
-0.297 |
|
|
|
3 |
C |
-0.181 |
|
|
|
4 |
C |
-0.181 |
|
|
|
5 |
H |
0.203 |
|
|
|
6 |
H |
0.203 |
|
|
|
7 |
H |
0.138 |
|
|
|
8 |
H |
0.138 |
|
|
|
9 |
H |
0.138 |
|
|
|
10 |
H |
0.138 |
|
|
|
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
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.421 |
-0.365 |
0.000 |
y |
-0.365 |
9.692 |
0.000 |
z |
0.000 |
0.000 |
5.363 |
<r2> (average value of r
2) Å
2
<r2> |
93.572 |
(<r2>)1/2 |
9.673 |