Vibrational Frequencies calculated at PBEPBE/6-31G(2df,p)
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 |
3388 |
3353 |
0.00 |
|
|
|
2 |
Ag |
2940 |
2910 |
0.00 |
|
|
|
3 |
Ag |
1617 |
1600 |
0.00 |
|
|
|
4 |
Ag |
1426 |
1411 |
0.00 |
|
|
|
5 |
Ag |
1343 |
1329 |
0.00 |
|
|
|
6 |
Ag |
1106 |
1095 |
0.00 |
|
|
|
7 |
Ag |
1026 |
1016 |
0.00 |
|
|
|
8 |
Ag |
838 |
830 |
0.00 |
|
|
|
9 |
Ag |
444 |
439 |
0.00 |
|
|
|
10 |
Au |
3467 |
3431 |
0.45 |
|
|
|
11 |
Au |
3002 |
2971 |
63.21 |
|
|
|
12 |
Au |
1360 |
1346 |
1.99 |
|
|
|
13 |
Au |
1048 |
1037 |
0.26 |
|
|
|
14 |
Au |
735 |
728 |
1.09 |
|
|
|
15 |
Au |
272 |
269 |
94.16 |
|
|
|
16 |
Au |
144 |
143 |
0.00 |
|
|
|
17 |
Bg |
3468 |
3432 |
0.00 |
|
|
|
18 |
Bg |
2974 |
2943 |
0.00 |
|
|
|
19 |
Bg |
1336 |
1322 |
0.00 |
|
|
|
20 |
Bg |
1263 |
1250 |
0.00 |
|
|
|
21 |
Bg |
921 |
912 |
0.00 |
|
|
|
22 |
Bg |
312 |
309 |
0.00 |
|
|
|
23 |
Bu |
3387 |
3352 |
3.48 |
|
|
|
24 |
Bu |
2949 |
2919 |
85.42 |
|
|
|
25 |
Bu |
1615 |
1599 |
33.18 |
|
|
|
26 |
Bu |
1445 |
1430 |
0.41 |
|
|
|
27 |
Bu |
1281 |
1267 |
25.35 |
|
|
|
28 |
Bu |
1075 |
1064 |
6.13 |
|
|
|
29 |
Bu |
876 |
867 |
348.20 |
|
|
|
30 |
Bu |
255 |
252 |
15.34 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23655.2 cm
-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 23411.6 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 PBEPBE/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.172 |
|
|
|
2 |
C |
-0.172 |
|
|
|
3 |
N |
-0.496 |
|
|
|
4 |
N |
-0.496 |
|
|
|
5 |
H |
0.227 |
|
|
|
6 |
H |
0.227 |
|
|
|
7 |
H |
0.227 |
|
|
|
8 |
H |
0.227 |
|
|
|
9 |
H |
0.107 |
|
|
|
10 |
H |
0.107 |
|
|
|
11 |
H |
0.107 |
|
|
|
12 |
H |
0.107 |
|
|
|
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 |
-23.793 |
-4.366 |
0.000 |
y |
-4.366 |
-34.822 |
0.000 |
z |
0.000 |
0.000 |
-23.405 |
|
Traceless |
| x | y | z |
x |
5.320 |
-4.366 |
0.000 |
y |
-4.366 |
-11.223 |
0.000 |
z |
0.000 |
0.000 |
5.903 |
|
Polar |
3z2-r2 | 11.805 |
x2-y2 | 11.029 |
xy | -4.366 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.738 |
-0.688 |
0.000 |
y |
-0.688 |
6.348 |
0.000 |
z |
0.000 |
0.000 |
5.599 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |