Vibrational Frequencies calculated at LSDA/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 |
3056 |
3007 |
0.00 |
|
|
|
2 |
Ag |
2950 |
2903 |
0.00 |
|
|
|
3 |
Ag |
1656 |
1629 |
0.00 |
|
|
|
4 |
Ag |
1387 |
1365 |
0.00 |
|
|
|
5 |
Ag |
1325 |
1304 |
0.00 |
|
|
|
6 |
Ag |
1188 |
1169 |
0.00 |
|
|
|
7 |
Ag |
919 |
904 |
0.00 |
|
|
|
8 |
Ag |
598 |
588 |
0.00 |
|
|
|
9 |
Au |
3047 |
2998 |
6.18 |
|
|
|
10 |
Au |
1391 |
1369 |
17.15 |
|
|
|
11 |
Au |
1083 |
1066 |
0.01 |
|
|
|
12 |
Au |
289 |
284 |
6.63 |
|
|
|
13 |
Au |
175 |
172 |
4.78 |
|
|
|
14 |
Bg |
3047 |
2998 |
0.00 |
|
|
|
15 |
Bg |
1390 |
1368 |
0.00 |
|
|
|
16 |
Bg |
986 |
970 |
0.00 |
|
|
|
17 |
Bg |
244 |
240 |
0.00 |
|
|
|
18 |
Bu |
3055 |
3006 |
20.45 |
|
|
|
19 |
Bu |
2949 |
2902 |
34.53 |
|
|
|
20 |
Bu |
1397 |
1375 |
31.41 |
|
|
|
21 |
Bu |
1329 |
1308 |
9.43 |
|
|
|
22 |
Bu |
1084 |
1067 |
2.42 |
|
|
|
23 |
Bu |
1064 |
1047 |
17.84 |
|
|
|
24 |
Bu |
346 |
340 |
18.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17976.3 cm
-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 17688.7 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 LSDA/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.072 |
|
|
|
2 |
N |
-0.072 |
|
|
|
3 |
C |
-0.419 |
|
|
|
4 |
C |
-0.419 |
|
|
|
5 |
H |
0.150 |
|
|
|
6 |
H |
0.150 |
|
|
|
7 |
H |
0.171 |
|
|
|
8 |
H |
0.171 |
|
|
|
9 |
H |
0.171 |
|
|
|
10 |
H |
0.171 |
|
|
|
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 |
-27.251 |
-1.346 |
0.000 |
y |
-1.346 |
-19.873 |
0.000 |
z |
0.000 |
0.000 |
-24.186 |
|
Traceless |
| x | y | z |
x |
-5.221 |
-1.346 |
0.000 |
y |
-1.346 |
5.846 |
0.000 |
z |
0.000 |
0.000 |
-0.625 |
|
Polar |
3z2-r2 | -1.249 |
x2-y2 | -7.378 |
xy | -1.346 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.973 |
-0.365 |
0.000 |
y |
-0.365 |
8.737 |
0.000 |
z |
0.000 |
0.000 |
4.364 |
<r2> (average value of r
2) Å
2
<r2> |
91.650 |
(<r2>)1/2 |
9.573 |