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 |
4221 |
3447 |
0.00 |
|
|
|
2 |
Ag |
2153 |
1758 |
0.00 |
|
|
|
3 |
Ag |
1633 |
1333 |
0.00 |
|
|
|
4 |
Ag |
1447 |
1182 |
0.00 |
|
|
|
5 |
Ag |
885 |
722 |
0.00 |
|
|
|
6 |
Ag |
600 |
490 |
0.00 |
|
|
|
7 |
Ag |
371 |
303 |
0.00 |
|
|
|
8 |
Au |
566 |
462 |
161.19 |
|
|
|
9 |
Au |
447 |
365 |
69.38 |
|
|
|
10 |
Au |
119 |
98 |
0.96 |
|
|
|
11 |
Bg |
821 |
670 |
0.00 |
|
|
|
12 |
Bg |
555 |
453 |
0.00 |
|
|
|
13 |
Bu |
4222 |
3447 |
14.83 |
|
|
|
14 |
Bu |
2135 |
1743 |
108.02 |
|
|
|
15 |
Bu |
1572 |
1284 |
367.55 |
|
|
|
16 |
Bu |
1333 |
1088 |
102.90 |
|
|
|
17 |
Bu |
668 |
545 |
29.40 |
|
|
|
18 |
Bu |
169 |
138 |
27.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11958.8 cm
-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 9764.4 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 HF/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.285 |
|
|
|
2 |
C |
0.285 |
|
|
|
3 |
O |
-0.276 |
|
|
|
4 |
O |
-0.276 |
|
|
|
5 |
O |
-0.238 |
|
|
|
6 |
O |
-0.238 |
|
|
|
7 |
H |
0.230 |
|
|
|
8 |
H |
0.230 |
|
|
|
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 |
-29.091 |
1.504 |
0.000 |
y |
1.504 |
-38.808 |
0.000 |
z |
0.000 |
0.000 |
-27.849 |
|
Traceless |
| x | y | z |
x |
4.238 |
1.504 |
0.000 |
y |
1.504 |
-10.338 |
0.000 |
z |
0.000 |
0.000 |
6.100 |
|
Polar |
3z2-r2 | 12.200 |
x2-y2 | 9.718 |
xy | 1.504 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.468 |
-0.743 |
0.000 |
y |
-0.743 |
2.533 |
0.000 |
z |
0.000 |
0.000 |
0.676 |
<r2> (average value of r
2) Å
2
<r2> |
138.862 |
(<r2>)1/2 |
11.784 |