Vibrational Frequencies calculated at LSDA/6-311G*
| 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 |
3042 |
2992 |
0.00 |
|
|
|
| 2 |
Ag |
2941 |
2893 |
0.00 |
|
|
|
| 3 |
Ag |
1660 |
1633 |
0.00 |
|
|
|
| 4 |
Ag |
1408 |
1385 |
0.00 |
|
|
|
| 5 |
Ag |
1343 |
1321 |
0.00 |
|
|
|
| 6 |
Ag |
1192 |
1172 |
0.00 |
|
|
|
| 7 |
Ag |
928 |
913 |
0.00 |
|
|
|
| 8 |
Ag |
602 |
592 |
0.00 |
|
|
|
| 9 |
Au |
3038 |
2988 |
10.25 |
|
|
|
| 10 |
Au |
1407 |
1384 |
25.84 |
|
|
|
| 11 |
Au |
1096 |
1078 |
0.09 |
|
|
|
| 12 |
Au |
291 |
287 |
6.56 |
|
|
|
| 13 |
Au |
168 |
166 |
5.17 |
|
|
|
| 14 |
Bg |
3038 |
2988 |
0.00 |
|
|
|
| 15 |
Bg |
1406 |
1383 |
0.00 |
|
|
|
| 16 |
Bg |
1005 |
988 |
0.00 |
|
|
|
| 17 |
Bg |
240 |
236 |
0.00 |
|
|
|
| 18 |
Bu |
3041 |
2992 |
26.52 |
|
|
|
| 19 |
Bu |
2939 |
2891 |
47.83 |
|
|
|
| 20 |
Bu |
1418 |
1395 |
48.12 |
|
|
|
| 21 |
Bu |
1349 |
1327 |
22.75 |
|
|
|
| 22 |
Bu |
1099 |
1081 |
2.34 |
|
|
|
| 23 |
Bu |
1064 |
1046 |
20.21 |
|
|
|
| 24 |
Bu |
348 |
342 |
17.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18030.0 cm
-1
Scaled (by 0.9837) Zero Point Vibrational Energy (zpe) 17736.1 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/6-311G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.114 |
|
|
|
| 2 |
N |
-0.114 |
|
|
|
| 3 |
C |
-0.619 |
|
|
|
| 4 |
C |
-0.619 |
|
|
|
| 5 |
H |
0.222 |
|
|
|
| 6 |
H |
0.222 |
|
|
|
| 7 |
H |
0.256 |
|
|
|
| 8 |
H |
0.256 |
|
|
|
| 9 |
H |
0.256 |
|
|
|
| 10 |
H |
0.256 |
|
|
|
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 |
-28.249 |
-1.377 |
0.000 |
| y |
-1.377 |
-20.208 |
0.000 |
| z |
0.000 |
0.000 |
-24.690 |
|
| Traceless |
| | x | y | z |
| x |
-5.800 |
-1.377 |
0.000 |
| y |
-1.377 |
6.262 |
0.000 |
| z |
0.000 |
0.000 |
-0.461 |
|
| Polar |
| 3z2-r2 | -0.923 |
| x2-y2 | -8.041 |
| xy | -1.377 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
5.419 |
-0.443 |
0.000 |
| y |
-0.443 |
9.103 |
0.000 |
| z |
0.000 |
0.000 |
4.452 |
<r2> (average value of r
2) Å
2
| <r2> |
92.001 |
| (<r2>)1/2 |
9.592 |