Vibrational Frequencies calculated at B2PLYP/6-311G*
| 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 |
3345 |
3345 |
0.09 |
|
|
|
| 2 |
A1 |
1927 |
1927 |
614.57 |
|
|
|
| 3 |
A1 |
1669 |
1669 |
2.11 |
|
|
|
| 4 |
A1 |
1196 |
1196 |
142.85 |
|
|
|
| 5 |
A1 |
1127 |
1127 |
26.74 |
|
|
|
| 6 |
A1 |
894 |
894 |
33.13 |
|
|
|
| 7 |
A1 |
742 |
742 |
2.84 |
|
|
|
| 8 |
A2 |
798 |
798 |
0.00 |
|
|
|
| 9 |
A2 |
575 |
575 |
0.00 |
|
|
|
| 10 |
B1 |
779 |
779 |
1.85 |
|
|
|
| 11 |
B1 |
709 |
709 |
91.11 |
|
|
|
| 12 |
B1 |
240 |
240 |
1.16 |
|
|
|
| 13 |
B2 |
3320 |
3320 |
6.76 |
|
|
|
| 14 |
B2 |
1374 |
1374 |
29.89 |
|
|
|
| 15 |
B2 |
1104 |
1104 |
101.27 |
|
|
|
| 16 |
B2 |
1024 |
1024 |
41.13 |
|
|
|
| 17 |
B2 |
901 |
901 |
0.15 |
|
|
|
| 18 |
B2 |
527 |
527 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11126.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11126.4 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 B2PLYP/6-311G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.487 |
|
|
|
| 2 |
O |
-0.306 |
|
|
|
| 3 |
O |
-0.258 |
|
|
|
| 4 |
O |
-0.258 |
|
|
|
| 5 |
C |
-0.083 |
|
|
|
| 6 |
C |
-0.083 |
|
|
|
| 7 |
H |
0.251 |
|
|
|
| 8 |
H |
0.251 |
|
|
|
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 |
-4.582 |
4.582 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-33.113 |
0.000 |
0.000 |
| y |
0.000 |
-32.755 |
0.000 |
| z |
0.000 |
0.000 |
-33.091 |
|
| Traceless |
| | x | y | z |
| x |
-0.189 |
0.000 |
0.000 |
| y |
0.000 |
0.347 |
0.000 |
| z |
0.000 |
0.000 |
-0.157 |
|
| Polar |
| 3z2-r2 | -0.315 |
| x2-y2 | -0.357 |
| 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 |
2.906 |
0.000 |
0.000 |
| y |
0.000 |
5.501 |
0.000 |
| z |
0.000 |
0.000 |
7.137 |
<r2> (average value of r
2) Å
2
| <r2> |
114.538 |
| (<r2>)1/2 |
10.702 |