Vibrational Frequencies calculated at LSDA/cc-pVTZ
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 |
3107 |
3073 |
0.00 |
|
|
|
2 |
Ag |
2978 |
2946 |
0.00 |
|
|
|
3 |
Ag |
1770 |
1750 |
0.00 |
|
|
|
4 |
Ag |
1365 |
1350 |
0.00 |
|
|
|
5 |
Ag |
1342 |
1328 |
0.00 |
|
|
|
6 |
Ag |
1252 |
1238 |
0.00 |
|
|
|
7 |
Ag |
966 |
955 |
0.00 |
|
|
|
8 |
Ag |
697 |
689 |
0.00 |
|
|
|
9 |
Ag |
515 |
509 |
0.00 |
|
|
|
10 |
Ag |
356 |
352 |
0.00 |
|
|
|
11 |
Au |
3041 |
3008 |
0.33 |
|
|
|
12 |
Au |
1360 |
1346 |
28.97 |
|
|
|
13 |
Au |
888 |
878 |
8.69 |
|
|
|
14 |
Au |
330 |
326 |
2.51 |
|
|
|
15 |
Au |
100 |
99 |
0.61 |
|
|
|
16 |
Au |
31 |
31 |
12.35 |
|
|
|
17 |
Bg |
3041 |
3008 |
0.00 |
|
|
|
18 |
Bg |
1368 |
1353 |
0.00 |
|
|
|
19 |
Bg |
1020 |
1009 |
0.00 |
|
|
|
20 |
Bg |
599 |
593 |
0.00 |
|
|
|
21 |
Bg |
80 |
80 |
0.00 |
|
|
|
22 |
Bu |
3108 |
3074 |
4.55 |
|
|
|
23 |
Bu |
2978 |
2946 |
3.75 |
|
|
|
24 |
Bu |
1779 |
1760 |
244.26 |
|
|
|
25 |
Bu |
1366 |
1351 |
34.15 |
|
|
|
26 |
Bu |
1310 |
1295 |
147.13 |
|
|
|
27 |
Bu |
1115 |
1103 |
69.66 |
|
|
|
28 |
Bu |
897 |
887 |
12.00 |
|
|
|
29 |
Bu |
524 |
518 |
37.38 |
|
|
|
30 |
Bu |
237 |
234 |
18.72 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19758.8 cm
-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 19543.4 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/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.117 |
|
|
|
2 |
C |
0.117 |
|
|
|
3 |
C |
-0.324 |
|
|
|
4 |
C |
-0.324 |
|
|
|
5 |
O |
-0.197 |
|
|
|
6 |
O |
-0.197 |
|
|
|
7 |
H |
0.128 |
|
|
|
8 |
H |
0.128 |
|
|
|
9 |
H |
0.138 |
|
|
|
10 |
H |
0.138 |
|
|
|
11 |
H |
0.138 |
|
|
|
12 |
H |
0.138 |
|
|
|
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 |
-38.097 |
7.476 |
0.000 |
y |
7.476 |
-36.713 |
0.000 |
z |
0.000 |
0.000 |
-33.855 |
|
Traceless |
| x | y | z |
x |
-2.814 |
7.476 |
0.000 |
y |
7.476 |
-0.737 |
0.000 |
z |
0.000 |
0.000 |
3.551 |
|
Polar |
3z2-r2 | 7.101 |
x2-y2 | -1.384 |
xy | 7.476 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.273 |
0.419 |
0.000 |
y |
0.419 |
8.635 |
0.000 |
z |
0.000 |
0.000 |
5.670 |
<r2> (average value of r
2) Å
2
<r2> |
159.490 |
(<r2>)1/2 |
12.629 |