Vibrational Frequencies calculated at HF/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 |
3316 |
2993 |
0.00 |
|
|
|
2 |
Ag |
3222 |
2908 |
0.00 |
|
|
|
3 |
Ag |
1963 |
1772 |
0.00 |
|
|
|
4 |
Ag |
1621 |
1463 |
0.00 |
|
|
|
5 |
Ag |
1571 |
1418 |
0.00 |
|
|
|
6 |
Ag |
1362 |
1229 |
0.00 |
|
|
|
7 |
Ag |
1123 |
1014 |
0.00 |
|
|
|
8 |
Ag |
718 |
648 |
0.00 |
|
|
|
9 |
Ag |
591 |
533 |
0.00 |
|
|
|
10 |
Ag |
401 |
362 |
0.00 |
|
|
|
11 |
Au |
3276 |
2957 |
5.12 |
|
|
|
12 |
Au |
1640 |
1480 |
27.96 |
|
|
|
13 |
Au |
1112 |
1004 |
9.74 |
|
|
|
14 |
Au |
427 |
386 |
6.76 |
|
|
|
15 |
Au |
130 |
118 |
2.39 |
|
|
|
16 |
Au |
78 |
70 |
8.75 |
|
|
|
17 |
Bg |
3276 |
2957 |
0.00 |
|
|
|
18 |
Bg |
1644 |
1484 |
0.00 |
|
|
|
19 |
Bg |
1217 |
1098 |
0.00 |
|
|
|
20 |
Bg |
732 |
661 |
0.00 |
|
|
|
21 |
Bg |
110 |
99 |
0.00 |
|
|
|
22 |
Bu |
3316 |
2993 |
12.43 |
|
|
|
23 |
Bu |
3221 |
2907 |
1.09 |
|
|
|
24 |
Bu |
1940 |
1751 |
173.05 |
|
|
|
25 |
Bu |
1623 |
1465 |
31.27 |
|
|
|
26 |
Bu |
1570 |
1417 |
76.12 |
|
|
|
27 |
Bu |
1245 |
1123 |
97.20 |
|
|
|
28 |
Bu |
983 |
887 |
20.24 |
|
|
|
29 |
Bu |
579 |
523 |
47.69 |
|
|
|
30 |
Bu |
270 |
244 |
21.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22138.5 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 19982.2 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 HF/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.441 |
|
|
|
2 |
C |
0.441 |
|
|
|
3 |
C |
-0.658 |
|
|
|
4 |
C |
-0.658 |
|
|
|
5 |
O |
-0.533 |
|
|
|
6 |
O |
-0.533 |
|
|
|
7 |
H |
0.247 |
|
|
|
8 |
H |
0.247 |
|
|
|
9 |
H |
0.252 |
|
|
|
10 |
H |
0.252 |
|
|
|
11 |
H |
0.252 |
|
|
|
12 |
H |
0.252 |
|
|
|
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 |
-39.773 |
8.018 |
0.000 |
y |
8.018 |
-37.394 |
0.000 |
z |
0.000 |
0.000 |
-33.969 |
|
Traceless |
| x | y | z |
x |
-4.092 |
8.018 |
0.000 |
y |
8.018 |
-0.523 |
0.000 |
z |
0.000 |
0.000 |
4.615 |
|
Polar |
3z2-r2 | 9.230 |
x2-y2 | -2.379 |
xy | 8.018 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.117 |
-0.319 |
0.000 |
y |
-0.319 |
5.968 |
0.000 |
z |
0.000 |
0.000 |
4.023 |
<r2> (average value of r
2) Å
2
<r2> |
160.977 |
(<r2>)1/2 |
12.688 |