Vibrational Frequencies calculated at PBEPBE/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 |
3359 |
3311 |
0.00 |
|
|
|
2 |
Ag |
2951 |
2909 |
0.00 |
|
|
|
3 |
Ag |
1656 |
1632 |
0.00 |
|
|
|
4 |
Ag |
1457 |
1436 |
0.00 |
|
|
|
5 |
Ag |
1365 |
1345 |
0.00 |
|
|
|
6 |
Ag |
1111 |
1095 |
0.00 |
|
|
|
7 |
Ag |
1031 |
1017 |
0.00 |
|
|
|
8 |
Ag |
848 |
836 |
0.00 |
|
|
|
9 |
Ag |
446 |
439 |
0.00 |
|
|
|
10 |
Au |
3446 |
3397 |
3.10 |
|
|
|
11 |
Au |
3013 |
2970 |
74.14 |
|
|
|
12 |
Au |
1376 |
1357 |
2.95 |
|
|
|
13 |
Au |
1061 |
1045 |
0.37 |
|
|
|
14 |
Au |
742 |
732 |
1.07 |
|
|
|
15 |
Au |
284 |
280 |
119.07 |
|
|
|
16 |
Au |
147 |
145 |
0.00 |
|
|
|
17 |
Bg |
3447 |
3398 |
0.00 |
|
|
|
18 |
Bg |
2985 |
2943 |
0.00 |
|
|
|
19 |
Bg |
1352 |
1332 |
0.00 |
|
|
|
20 |
Bg |
1278 |
1260 |
0.00 |
|
|
|
21 |
Bg |
930 |
916 |
0.00 |
|
|
|
22 |
Bg |
325 |
320 |
0.00 |
|
|
|
23 |
Bu |
3358 |
3310 |
7.53 |
|
|
|
24 |
Bu |
2960 |
2918 |
92.42 |
|
|
|
25 |
Bu |
1654 |
1630 |
39.40 |
|
|
|
26 |
Bu |
1475 |
1454 |
0.73 |
|
|
|
27 |
Bu |
1298 |
1279 |
27.73 |
|
|
|
28 |
Bu |
1079 |
1064 |
5.23 |
|
|
|
29 |
Bu |
887 |
875 |
401.65 |
|
|
|
30 |
Bu |
254 |
251 |
19.54 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23787.3 cm
-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 23447.2 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*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.201 |
|
|
|
2 |
C |
-0.201 |
|
|
|
3 |
N |
-0.683 |
|
|
|
4 |
N |
-0.683 |
|
|
|
5 |
H |
0.295 |
|
|
|
6 |
H |
0.295 |
|
|
|
7 |
H |
0.295 |
|
|
|
8 |
H |
0.295 |
|
|
|
9 |
H |
0.147 |
|
|
|
10 |
H |
0.147 |
|
|
|
11 |
H |
0.147 |
|
|
|
12 |
H |
0.147 |
|
|
|
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 |
-23.556 |
-4.910 |
0.000 |
y |
-4.910 |
-35.957 |
0.000 |
z |
0.000 |
0.000 |
-23.382 |
|
Traceless |
| x | y | z |
x |
6.113 |
-4.910 |
0.000 |
y |
-4.910 |
-12.488 |
0.000 |
z |
0.000 |
0.000 |
6.375 |
|
Polar |
3z2-r2 | 12.750 |
x2-y2 | 12.401 |
xy | -4.910 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.445 |
-0.749 |
0.000 |
y |
-0.749 |
5.996 |
0.000 |
z |
0.000 |
0.000 |
5.434 |
<r2> (average value of r
2) Å
2
<r2> |
107.832 |
(<r2>)1/2 |
10.384 |