Vibrational Frequencies calculated at HF/SDD
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
4023 |
3623 |
137.83 |
|
|
|
2 |
A' |
3677 |
3311 |
47.84 |
|
|
|
3 |
A' |
2399 |
2160 |
119.56 |
|
|
|
4 |
A' |
1864 |
1678 |
534.06 |
|
|
|
5 |
A' |
1459 |
1314 |
139.79 |
|
|
|
6 |
A' |
1234 |
1111 |
445.17 |
|
|
|
7 |
A' |
876 |
788 |
26.03 |
|
|
|
8 |
A' |
864 |
778 |
55.73 |
|
|
|
9 |
A' |
671 |
604 |
14.39 |
|
|
|
10 |
A' |
557 |
501 |
43.66 |
|
|
|
11 |
A' |
224 |
201 |
8.63 |
|
|
|
12 |
A" |
916 |
825 |
27.41 |
|
|
|
13 |
A" |
838 |
755 |
125.69 |
|
|
|
14 |
A" |
620 |
559 |
185.94 |
|
|
|
15 |
A" |
305 |
274 |
17.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10263.4 cm
-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 9241.2 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/SDD
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.477 |
|
|
|
2 |
C |
0.055 |
|
|
|
3 |
C |
-0.291 |
|
|
|
4 |
O |
-0.587 |
|
|
|
5 |
O |
-0.377 |
|
|
|
6 |
H |
0.276 |
|
|
|
7 |
H |
0.447 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.287 |
-1.610 |
0.000 |
2.061 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.831 |
8.340 |
0.000 |
y |
8.340 |
-19.848 |
0.000 |
z |
0.000 |
0.000 |
-28.639 |
|
Traceless |
| x | y | z |
x |
-7.588 |
8.340 |
0.000 |
y |
8.340 |
10.387 |
0.000 |
z |
0.000 |
0.000 |
-2.799 |
|
Polar |
3z2-r2 | -5.599 |
x2-y2 | -11.983 |
xy | 8.340 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.751 |
0.414 |
0.000 |
y |
0.414 |
7.572 |
0.000 |
z |
0.000 |
0.000 |
2.074 |
<r2> (average value of r
2) Å
2
<r2> |
106.611 |
(<r2>)1/2 |
10.325 |