Vibrational Frequencies calculated at LSDA/3-21G
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 |
3207 |
3154 |
0.00 |
|
|
|
2 |
Ag |
3183 |
3131 |
0.00 |
|
|
|
3 |
Ag |
3170 |
3118 |
0.00 |
|
|
|
4 |
Ag |
1615 |
1588 |
0.00 |
|
|
|
5 |
Ag |
1507 |
1482 |
0.00 |
|
|
|
6 |
Ag |
1344 |
1322 |
0.00 |
|
|
|
7 |
Ag |
1283 |
1262 |
0.00 |
|
|
|
8 |
Ag |
1168 |
1149 |
0.00 |
|
|
|
9 |
Ag |
1098 |
1080 |
0.00 |
|
|
|
10 |
Ag |
931 |
916 |
0.00 |
|
|
|
11 |
Ag |
847 |
833 |
0.00 |
|
|
|
12 |
Ag |
716 |
705 |
0.00 |
|
|
|
13 |
Ag |
655 |
644 |
0.00 |
|
|
|
14 |
Au |
909 |
894 |
3.51 |
|
|
|
15 |
Au |
857 |
843 |
21.75 |
|
|
|
16 |
Au |
699 |
687 |
118.71 |
|
|
|
17 |
Au |
508 |
499 |
15.17 |
|
|
|
18 |
Au |
291 |
286 |
1.48 |
|
|
|
19 |
Au |
140 |
137 |
10.06 |
|
|
|
20 |
Bg |
905 |
890 |
0.00 |
|
|
|
21 |
Bg |
884 |
869 |
0.00 |
|
|
|
22 |
Bg |
755 |
742 |
0.00 |
|
|
|
23 |
Bg |
645 |
635 |
0.00 |
|
|
|
24 |
Bg |
551 |
542 |
0.00 |
|
|
|
25 |
Bu |
3207 |
3154 |
5.89 |
|
|
|
26 |
Bu |
3184 |
3132 |
0.45 |
|
|
|
27 |
Bu |
3171 |
3119 |
3.61 |
|
|
|
28 |
Bu |
1623 |
1596 |
53.51 |
|
|
|
29 |
Bu |
1510 |
1486 |
13.58 |
|
|
|
30 |
Bu |
1315 |
1293 |
25.92 |
|
|
|
31 |
Bu |
1246 |
1226 |
17.18 |
|
|
|
32 |
Bu |
1126 |
1107 |
59.92 |
|
|
|
33 |
Bu |
1049 |
1032 |
5.15 |
|
|
|
34 |
Bu |
931 |
916 |
13.00 |
|
|
|
35 |
Bu |
869 |
855 |
5.83 |
|
|
|
36 |
Bu |
438 |
430 |
4.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23767.1 cm
-1
Scaled (by 0.9836) Zero Point Vibrational Energy (zpe) 23377.3 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/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.223 |
|
|
|
2 |
C |
-0.234 |
|
|
|
3 |
C |
-0.175 |
|
|
|
4 |
C |
-0.223 |
|
|
|
5 |
C |
-0.234 |
|
|
|
6 |
C |
-0.175 |
|
|
|
7 |
C |
0.013 |
|
|
|
8 |
C |
0.013 |
|
|
|
9 |
H |
0.209 |
|
|
|
10 |
H |
0.206 |
|
|
|
11 |
H |
0.204 |
|
|
|
12 |
H |
0.209 |
|
|
|
13 |
H |
0.206 |
|
|
|
14 |
H |
0.204 |
|
|
|
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 |
-39.227 |
1.179 |
0.000 |
y |
1.179 |
-39.241 |
0.000 |
z |
0.000 |
0.000 |
-51.549 |
|
Traceless |
| x | y | z |
x |
6.168 |
1.179 |
0.000 |
y |
1.179 |
6.147 |
0.000 |
z |
0.000 |
0.000 |
-12.315 |
|
Polar |
3z2-r2 | -24.630 |
x2-y2 | 0.014 |
xy | 1.179 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
16.610 |
0.906 |
0.000 |
y |
0.906 |
11.412 |
0.000 |
z |
0.000 |
0.000 |
3.064 |
<r2> (average value of r
2) Å
2
<r2> |
218.321 |
(<r2>)1/2 |
14.776 |