Vibrational Frequencies calculated at B2PLYP/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 |
3373 |
3373 |
0.11 |
|
|
|
| 2 |
A1 |
1937 |
1937 |
565.41 |
|
|
|
| 3 |
A1 |
1688 |
1688 |
1.80 |
|
|
|
| 4 |
A1 |
1205 |
1205 |
125.65 |
|
|
|
| 5 |
A1 |
1135 |
1135 |
29.54 |
|
|
|
| 6 |
A1 |
898 |
898 |
30.93 |
|
|
|
| 7 |
A1 |
739 |
739 |
2.43 |
|
|
|
| 8 |
A2 |
800 |
800 |
0.00 |
|
|
|
| 9 |
A2 |
566 |
566 |
0.00 |
|
|
|
| 10 |
B1 |
771 |
771 |
0.13 |
|
|
|
| 11 |
B1 |
713 |
713 |
81.06 |
|
|
|
| 12 |
B1 |
244 |
244 |
1.08 |
|
|
|
| 13 |
B2 |
3348 |
3348 |
8.00 |
|
|
|
| 14 |
B2 |
1385 |
1385 |
26.30 |
|
|
|
| 15 |
B2 |
1109 |
1109 |
94.34 |
|
|
|
| 16 |
B2 |
1046 |
1046 |
40.80 |
|
|
|
| 17 |
B2 |
903 |
903 |
0.42 |
|
|
|
| 18 |
B2 |
520 |
520 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11190.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11190.3 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 B2PLYP/6-31G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.803 |
|
|
|
| 2 |
O |
-0.444 |
|
|
|
| 3 |
O |
-0.452 |
|
|
|
| 4 |
O |
-0.452 |
|
|
|
| 5 |
C |
0.112 |
|
|
|
| 6 |
C |
0.112 |
|
|
|
| 7 |
H |
0.161 |
|
|
|
| 8 |
H |
0.161 |
|
|
|
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 |
-4.625 |
4.625 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-32.636 |
0.000 |
0.000 |
| y |
0.000 |
-32.493 |
0.000 |
| z |
0.000 |
0.000 |
-32.747 |
|
| Traceless |
| | x | y | z |
| x |
-0.016 |
0.000 |
0.000 |
| y |
0.000 |
0.199 |
0.000 |
| z |
0.000 |
0.000 |
-0.183 |
|
| Polar |
| 3z2-r2 | -0.366 |
| x2-y2 | -0.143 |
| 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 |
2.563 |
0.000 |
0.000 |
| y |
0.000 |
5.389 |
0.000 |
| z |
0.000 |
0.000 |
7.062 |
<r2> (average value of r
2) Å
2
| <r2> |
114.853 |
| (<r2>)1/2 |
10.717 |