Vibrational Frequencies calculated at HF/STO-3G
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 |
3729 |
3045 |
0.00 |
|
|
|
2 |
Ag |
3532 |
2884 |
0.00 |
|
|
|
3 |
Ag |
1815 |
1482 |
0.00 |
|
|
|
4 |
Ag |
1742 |
1422 |
0.00 |
|
|
|
5 |
Ag |
1578 |
1288 |
0.00 |
|
|
|
6 |
Ag |
1439 |
1175 |
0.00 |
|
|
|
7 |
Ag |
1122 |
916 |
0.00 |
|
|
|
8 |
Ag |
565 |
461 |
0.00 |
|
|
|
9 |
Au |
3706 |
3026 |
6.14 |
|
|
|
10 |
Au |
1783 |
1456 |
4.55 |
|
|
|
11 |
Au |
1295 |
1058 |
6.27 |
|
|
|
12 |
Au |
181 |
148 |
1.44 |
|
|
|
13 |
Au |
34 |
28 |
8.17 |
|
|
|
14 |
Bg |
3706 |
3026 |
0.00 |
|
|
|
15 |
Bg |
1783 |
1456 |
0.00 |
|
|
|
16 |
Bg |
1299 |
1060 |
0.00 |
|
|
|
17 |
Bg |
224 |
183 |
0.00 |
|
|
|
18 |
Bu |
3729 |
3045 |
0.85 |
|
|
|
19 |
Bu |
3531 |
2883 |
6.53 |
|
|
|
20 |
Bu |
1811 |
1478 |
11.31 |
|
|
|
21 |
Bu |
1721 |
1405 |
30.55 |
|
|
|
22 |
Bu |
1332 |
1088 |
4.00 |
|
|
|
23 |
Bu |
1285 |
1049 |
12.44 |
|
|
|
24 |
Bu |
346 |
283 |
4.32 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21642.4 cm
-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 17671.0 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/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.148 |
|
|
|
2 |
O |
-0.148 |
|
|
|
3 |
C |
-0.070 |
|
|
|
4 |
C |
-0.070 |
|
|
|
5 |
H |
0.077 |
|
|
|
6 |
H |
0.070 |
|
|
|
7 |
H |
0.070 |
|
|
|
8 |
H |
0.077 |
|
|
|
9 |
H |
0.070 |
|
|
|
10 |
H |
0.070 |
|
|
|
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 |
-23.583 |
1.522 |
0.000 |
y |
1.522 |
-18.661 |
0.000 |
z |
0.000 |
0.000 |
-22.989 |
|
Traceless |
| x | y | z |
x |
-2.757 |
1.522 |
0.000 |
y |
1.522 |
4.625 |
0.000 |
z |
0.000 |
0.000 |
-1.867 |
|
Polar |
3z2-r2 | -3.735 |
x2-y2 | -4.921 |
xy | 1.522 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.003 |
0.126 |
0.000 |
y |
0.126 |
4.019 |
0.000 |
z |
0.000 |
0.000 |
1.700 |
<r2> (average value of r
2) Å
2
<r2> |
91.383 |
(<r2>)1/2 |
9.559 |