Jump to
S2C1
Energy calculated at B3LYP/aug-cc-pVTZ
| hartrees |
Energy at 0K | -151.318821 |
Energy at 298.15K | -151.317210 |
HF Energy | -151.318821 |
Nuclear repulsion energy | 46.015767 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at B3LYP/aug-cc-pVTZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σ |
2028 |
1962 |
146.96 |
|
|
|
2 |
Σ |
1103 |
1067 |
21.47 |
|
|
|
3 |
Π |
385 |
372 |
38.05 |
|
|
|
4 |
Π |
385 |
372 |
38.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1950.1 cm
-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 1886.7 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.
Geometric Data calculated at B3LYP/aug-cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
-1.413 |
C2 |
0.000 |
0.000 |
-0.056 |
O3 |
0.000 |
0.000 |
1.102 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
C1 | | 1.3565 | 2.5143 |
C2 | 1.3565 | | 1.1578 | O3 | 2.5143 | 1.1578 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O3 |
180.000 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.222 |
|
|
|
2 |
C |
0.343 |
|
|
|
3 |
O |
-0.121 |
|
|
|
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 |
1.340 |
1.340 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.990 |
0.000 |
0.000 |
y |
0.000 |
-15.990 |
0.000 |
z |
0.000 |
0.000 |
-22.486 |
|
Traceless |
| x | y | z |
x |
3.248 |
0.000 |
0.000 |
y |
0.000 |
3.248 |
0.000 |
z |
0.000 |
0.000 |
-6.497 |
|
Polar |
3z2-r2 | -12.994 |
x2-y2 | 0.000 |
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 |
3.146 |
0.000 |
0.000 |
y |
0.000 |
3.146 |
0.000 |
z |
0.000 |
0.000 |
5.800 |
<r2> (average value of r
2) Å
2
<r2> |
33.087 |
(<r2>)1/2 |
5.752 |
Jump to
S1C1
Energy calculated at B3LYP/aug-cc-pVTZ
| hartrees |
Energy at 0K | -151.278971 |
Energy at 298.15K | -151.277372 |
HF Energy | -151.278971 |
Nuclear repulsion energy | 45.893680 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at B3LYP/aug-cc-pVTZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σ |
2033 |
1967 |
110.87 |
|
|
|
2 |
Σ |
1110 |
1074 |
34.48 |
|
|
|
3 |
Π |
484 |
468 |
2.27 |
|
|
|
4 |
Π |
314 |
304 |
63.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1970.4 cm
-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 1906.3 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.
Geometric Data calculated at B3LYP/aug-cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
-1.415 |
C2 |
0.000 |
0.000 |
-0.057 |
O3 |
0.000 |
0.000 |
1.104 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
C1 | | 1.3577 | 2.5190 |
C2 | 1.3577 | | 1.1613 | O3 | 2.5190 | 1.1613 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O3 |
180.000 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.175 |
|
|
|
2 |
C |
0.305 |
|
|
|
3 |
O |
-0.130 |
|
|
|
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 |
1.145 |
1.145 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.817 |
0.000 |
0.000 |
y |
0.000 |
-14.436 |
0.000 |
z |
0.000 |
0.000 |
-22.330 |
|
Traceless |
| x | y | z |
x |
0.566 |
0.000 |
0.000 |
y |
0.000 |
5.637 |
0.000 |
z |
0.000 |
0.000 |
-6.203 |
|
Polar |
3z2-r2 | -12.407 |
x2-y2 | -3.381 |
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 |
3.068 |
0.000 |
0.000 |
y |
0.000 |
2.963 |
0.000 |
z |
0.000 |
0.000 |
5.749 |
<r2> (average value of r
2) Å
2
<r2> |
33.211 |
(<r2>)1/2 |
5.763 |