Vibrational Frequencies calculated at B3LYP/aug-cc-pVQZ
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 |
3313 |
3210 |
0.51 |
|
|
|
2 |
A1 |
1906 |
1847 |
708.73 |
|
|
|
3 |
A1 |
1667 |
1615 |
4.58 |
|
|
|
4 |
A1 |
1186 |
1149 |
125.59 |
|
|
|
5 |
A1 |
1118 |
1083 |
48.95 |
|
|
|
6 |
A1 |
897 |
869 |
36.90 |
|
|
|
7 |
A1 |
745 |
721 |
4.05 |
|
|
|
8 |
A2 |
849 |
823 |
0.00 |
|
|
|
9 |
A2 |
584 |
566 |
0.00 |
|
|
|
10 |
B1 |
783 |
759 |
0.75 |
|
|
|
11 |
B1 |
723 |
700 |
88.40 |
|
|
|
12 |
B1 |
244 |
237 |
0.47 |
|
|
|
13 |
B2 |
3289 |
3187 |
9.65 |
|
|
|
14 |
B2 |
1366 |
1323 |
24.56 |
|
|
|
15 |
B2 |
1096 |
1062 |
107.69 |
|
|
|
16 |
B2 |
1018 |
986 |
28.08 |
|
|
|
17 |
B2 |
893 |
865 |
0.03 |
|
|
|
18 |
B2 |
526 |
509 |
0.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11100.6 cm
-1
Scaled (by 0.9689) Zero Point Vibrational Energy (zpe) 10755.4 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 B3LYP/aug-cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
1.100 |
|
|
|
2 |
O |
-0.559 |
|
|
|
3 |
O |
-0.670 |
|
|
|
4 |
O |
-0.670 |
|
|
|
5 |
C |
-0.167 |
|
|
|
6 |
C |
-0.167 |
|
|
|
7 |
H |
0.566 |
|
|
|
8 |
H |
0.566 |
|
|
|
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 |
-4.609 |
4.609 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.252 |
0.000 |
0.000 |
y |
0.000 |
-32.843 |
0.000 |
z |
0.000 |
0.000 |
-34.119 |
|
Traceless |
| x | y | z |
x |
0.229 |
0.000 |
0.000 |
y |
0.000 |
0.843 |
0.000 |
z |
0.000 |
0.000 |
-1.072 |
|
Polar |
3z2-r2 | -2.143 |
x2-y2 | -0.409 |
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 |
4.421 |
0.000 |
0.000 |
y |
0.000 |
6.675 |
0.000 |
z |
0.000 |
0.000 |
8.389 |
<r2> (average value of r
2) Å
2
<r2> |
114.500 |
(<r2>)1/2 |
10.700 |