Vibrational Frequencies calculated at B3LYP/6-31G*
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 |
3342 |
3209 |
0.00 |
|
|
|
2 |
A1 |
1947 |
1869 |
586.74 |
|
|
|
3 |
A1 |
1687 |
1620 |
1.40 |
|
|
|
4 |
A1 |
1196 |
1149 |
124.40 |
|
|
|
5 |
A1 |
1131 |
1086 |
27.56 |
|
|
|
6 |
A1 |
902 |
866 |
27.37 |
|
|
|
7 |
A1 |
740 |
711 |
3.18 |
|
|
|
8 |
A2 |
803 |
771 |
0.00 |
|
|
|
9 |
A2 |
570 |
547 |
0.00 |
|
|
|
10 |
B1 |
772 |
741 |
0.27 |
|
|
|
11 |
B1 |
711 |
683 |
79.97 |
|
|
|
12 |
B1 |
245 |
235 |
0.91 |
|
|
|
13 |
B2 |
3318 |
3186 |
5.94 |
|
|
|
14 |
B2 |
1375 |
1321 |
29.37 |
|
|
|
15 |
B2 |
1103 |
1059 |
101.29 |
|
|
|
16 |
B2 |
1033 |
992 |
32.12 |
|
|
|
17 |
B2 |
900 |
865 |
0.33 |
|
|
|
18 |
B2 |
521 |
500 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11147.2 cm
-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 10704.7 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 B3LYP/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.792 |
|
|
|
2 |
O |
-0.450 |
|
|
|
3 |
O |
-0.431 |
|
|
|
4 |
O |
-0.431 |
|
|
|
5 |
C |
0.069 |
|
|
|
6 |
C |
0.069 |
|
|
|
7 |
H |
0.191 |
|
|
|
8 |
H |
0.191 |
|
|
|
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 |
-4.607 |
4.607 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.446 |
0.000 |
0.000 |
y |
0.000 |
-32.201 |
0.000 |
z |
0.000 |
0.000 |
-32.677 |
|
Traceless |
| x | y | z |
x |
-0.007 |
0.000 |
0.000 |
y |
0.000 |
0.360 |
0.000 |
z |
0.000 |
0.000 |
-0.354 |
|
Polar |
3z2-r2 | -0.707 |
x2-y2 | -0.245 |
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 |
2.558 |
0.000 |
0.000 |
y |
0.000 |
5.409 |
0.000 |
z |
0.000 |
0.000 |
7.038 |
<r2> (average value of r
2) Å
2
<r2> |
114.644 |
(<r2>)1/2 |
10.707 |