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 |
A' |
3872 |
3495 |
107.82 |
|
|
|
2 |
A' |
3659 |
3302 |
48.67 |
|
|
|
3 |
A' |
2430 |
2193 |
96.25 |
|
|
|
4 |
A' |
1944 |
1755 |
360.46 |
|
|
|
5 |
A' |
1490 |
1345 |
106.16 |
|
|
|
6 |
A' |
1234 |
1114 |
454.83 |
|
|
|
7 |
A' |
936 |
845 |
53.12 |
|
|
|
8 |
A' |
866 |
782 |
37.75 |
|
|
|
9 |
A' |
684 |
617 |
15.63 |
|
|
|
10 |
A' |
566 |
511 |
34.34 |
|
|
|
11 |
A' |
217 |
196 |
6.22 |
|
|
|
12 |
A" |
1028 |
928 |
8.29 |
|
|
|
13 |
A" |
877 |
791 |
123.92 |
|
|
|
14 |
A" |
625 |
564 |
170.09 |
|
|
|
15 |
A" |
327 |
295 |
17.66 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10376.9 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 9366.2 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 |
0.850 |
|
|
|
2 |
C |
-0.076 |
|
|
|
3 |
C |
-0.315 |
|
|
|
4 |
O |
-0.693 |
|
|
|
5 |
O |
-0.558 |
|
|
|
6 |
H |
0.368 |
|
|
|
7 |
H |
0.425 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.048 |
-1.347 |
0.000 |
1.706 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.581 |
7.658 |
0.000 |
y |
7.658 |
-19.518 |
0.000 |
z |
0.000 |
0.000 |
-27.969 |
|
Traceless |
| x | y | z |
x |
-6.837 |
7.658 |
0.000 |
y |
7.658 |
9.757 |
0.000 |
z |
0.000 |
0.000 |
-2.920 |
|
Polar |
3z2-r2 | -5.839 |
x2-y2 | -11.063 |
xy | 7.658 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.114 |
0.647 |
0.000 |
y |
0.647 |
6.810 |
0.000 |
z |
0.000 |
0.000 |
1.390 |
<r2> (average value of r
2) Å
2
<r2> |
104.885 |
(<r2>)1/2 |
10.241 |