Vibrational Frequencies calculated at HF/CEP-31G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3533 |
3172 |
1.02 |
83.24 |
0.18 |
0.31 |
2 |
A1 |
2085 |
1872 |
975.80 |
9.02 |
0.44 |
0.61 |
3 |
A1 |
1861 |
1672 |
7.04 |
45.96 |
0.11 |
0.19 |
4 |
A1 |
1312 |
1178 |
243.99 |
2.67 |
0.69 |
0.82 |
5 |
A1 |
1225 |
1100 |
15.92 |
15.67 |
0.30 |
0.47 |
6 |
A1 |
1007 |
905 |
18.62 |
7.85 |
0.15 |
0.27 |
7 |
A1 |
799 |
718 |
8.44 |
4.26 |
0.43 |
0.60 |
8 |
A2 |
944 |
848 |
0.00 |
14.65 |
0.75 |
0.86 |
9 |
A2 |
600 |
539 |
0.00 |
6.62 |
0.75 |
0.86 |
10 |
B1 |
882 |
792 |
4.86 |
0.82 |
0.75 |
0.86 |
11 |
B1 |
834 |
749 |
132.83 |
0.02 |
0.75 |
0.86 |
12 |
B1 |
243 |
218 |
0.96 |
0.00 |
0.75 |
0.86 |
13 |
B2 |
3503 |
3146 |
9.36 |
47.75 |
0.75 |
0.86 |
14 |
B2 |
1505 |
1351 |
93.02 |
0.01 |
0.75 |
0.86 |
15 |
B2 |
1233 |
1107 |
109.62 |
0.41 |
0.75 |
0.86 |
16 |
B2 |
1176 |
1056 |
27.50 |
3.22 |
0.75 |
0.86 |
17 |
B2 |
973 |
874 |
4.60 |
4.38 |
0.75 |
0.86 |
18 |
B2 |
573 |
514 |
0.02 |
2.85 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12143.6 cm
-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 10905.0 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/CEP-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.099 |
|
|
|
2 |
O |
-0.187 |
|
|
|
3 |
O |
-0.152 |
|
|
|
4 |
O |
-0.152 |
|
|
|
5 |
C |
-0.087 |
|
|
|
6 |
C |
-0.087 |
|
|
|
7 |
H |
0.284 |
|
|
|
8 |
H |
0.284 |
|
|
|
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 |
-5.477 |
5.477 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.140 |
0.000 |
0.000 |
y |
0.000 |
-32.851 |
0.000 |
z |
0.000 |
0.000 |
-33.937 |
|
Traceless |
| x | y | z |
x |
0.254 |
0.000 |
0.000 |
y |
0.000 |
0.687 |
0.000 |
z |
0.000 |
0.000 |
-0.941 |
|
Polar |
3z2-r2 | -1.882 |
x2-y2 | -0.289 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.938 |
0.000 |
0.000 |
y |
0.000 |
5.608 |
0.000 |
z |
0.000 |
0.000 |
6.201 |
<r2> (average value of r
2) Å
2
<r2> |
90.808 |
(<r2>)1/2 |
9.529 |