Vibrational Frequencies calculated at BLYP/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 |
3290 |
3265 |
0.23 |
|
|
|
2 |
A1 |
1783 |
1770 |
436.52 |
|
|
|
3 |
A1 |
1590 |
1578 |
0.00 |
|
|
|
4 |
A1 |
1136 |
1127 |
38.76 |
|
|
|
5 |
A1 |
994 |
986 |
71.53 |
|
|
|
6 |
A1 |
776 |
770 |
37.12 |
|
|
|
7 |
A1 |
685 |
679 |
2.31 |
|
|
|
8 |
A2 |
796 |
790 |
0.00 |
|
|
|
9 |
A2 |
536 |
532 |
0.00 |
|
|
|
10 |
B1 |
721 |
715 |
33.59 |
|
|
|
11 |
B1 |
642 |
637 |
54.69 |
|
|
|
12 |
B1 |
236 |
234 |
2.46 |
|
|
|
13 |
B2 |
3263 |
3238 |
6.02 |
|
|
|
14 |
B2 |
1285 |
1276 |
1.74 |
|
|
|
15 |
B2 |
980 |
972 |
59.58 |
|
|
|
16 |
B2 |
897 |
890 |
41.70 |
|
|
|
17 |
B2 |
772 |
766 |
23.33 |
|
|
|
18 |
B2 |
467 |
463 |
0.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10423.7 cm
-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 10344.5 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 BLYP/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.607 |
|
|
|
2 |
O |
-0.326 |
|
|
|
3 |
O |
-0.418 |
|
|
|
4 |
O |
-0.418 |
|
|
|
5 |
C |
0.101 |
|
|
|
6 |
C |
0.101 |
|
|
|
7 |
H |
0.177 |
|
|
|
8 |
H |
0.177 |
|
|
|
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 |
-4.734 |
4.734 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.076 |
0.000 |
0.000 |
y |
0.000 |
-34.033 |
0.000 |
z |
0.000 |
0.000 |
-32.661 |
|
Traceless |
| x | y | z |
x |
0.271 |
0.000 |
0.000 |
y |
0.000 |
-1.164 |
0.000 |
z |
0.000 |
0.000 |
0.893 |
|
Polar |
3z2-r2 | 1.785 |
x2-y2 | 0.957 |
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 |
2.254 |
0.000 |
0.000 |
y |
0.000 |
5.511 |
0.000 |
z |
0.000 |
0.000 |
7.826 |
<r2> (average value of r
2) Å
2
<r2> |
121.386 |
(<r2>)1/2 |
11.018 |