Jump to
S2C1
Energy calculated at PBE1PBE/aug-cc-pVDZ
| hartrees |
Energy at 0K | -151.110472 |
Energy at 298.15K | -151.108841 |
HF Energy | -151.110472 |
Nuclear repulsion energy | 45.781290 |
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 PBE1PBE/aug-cc-pVDZ
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 |
2074 |
1994 |
161.05 |
|
|
|
2 |
Σ |
1112 |
1069 |
20.89 |
|
|
|
3 |
Π |
374 |
360 |
38.15 |
|
|
|
3 |
Π |
374 |
360 |
38.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1966.6 cm
-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 1891.1 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 PBE1PBE/aug-cc-pVDZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
-1.423 |
C2 |
0.000 |
0.000 |
-0.055 |
O3 |
0.000 |
0.000 |
1.109 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
C1 | | 1.3683 | 2.5320 |
C2 | 1.3683 | | 1.1637 | O3 | 2.5320 | 1.1637 | |
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 PBE1PBE/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.258 |
|
|
|
2 |
C |
0.404 |
|
|
|
3 |
O |
-0.146 |
|
|
|
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 |
1.343 |
1.343 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.983 |
0.000 |
0.000 |
y |
0.000 |
-15.983 |
0.000 |
z |
0.000 |
0.000 |
-22.343 |
|
Traceless |
| x | y | z |
x |
3.180 |
0.000 |
0.000 |
y |
0.000 |
3.180 |
0.000 |
z |
0.000 |
0.000 |
-6.360 |
|
Polar |
3z2-r2 | -12.719 |
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 |
3.059 |
0.000 |
0.000 |
y |
0.000 |
3.059 |
0.000 |
z |
0.000 |
0.000 |
5.820 |
<r2> (average value of r
2) Å
2
<r2> |
33.314 |
(<r2>)1/2 |
5.772 |
Jump to
S1C1
Energy calculated at PBE1PBE/aug-cc-pVDZ
| hartrees |
Energy at 0K | -151.064596 |
Energy at 298.15K | -151.062976 |
HF Energy | -151.064596 |
Nuclear repulsion energy | 45.651146 |
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 PBE1PBE/aug-cc-pVDZ
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 |
2072 |
1993 |
112.22 |
|
|
|
2 |
Σ |
1122 |
1079 |
37.04 |
|
|
|
3 |
Π |
478 |
460 |
1.87 |
|
|
|
3 |
Π |
298 |
287 |
60.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1985.2 cm
-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 1909.0 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 PBE1PBE/aug-cc-pVDZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
-1.425 |
C2 |
0.000 |
0.000 |
-0.057 |
O3 |
0.000 |
0.000 |
1.112 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
C1 | | 1.3680 | 2.5377 |
C2 | 1.3680 | | 1.1697 | O3 | 2.5377 | 1.1697 | |
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 PBE1PBE/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.198 |
|
|
|
2 |
C |
0.354 |
|
|
|
3 |
O |
-0.156 |
|
|
|
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 |
1.102 |
1.102 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.340 |
0.000 |
0.000 |
y |
0.000 |
-17.888 |
0.000 |
z |
0.000 |
0.000 |
-22.129 |
|
Traceless |
| x | y | z |
x |
5.668 |
0.000 |
0.000 |
y |
0.000 |
0.346 |
0.000 |
z |
0.000 |
0.000 |
-6.015 |
|
Polar |
3z2-r2 | -12.029 |
x2-y2 | 3.548 |
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 |
2.831 |
0.000 |
0.000 |
y |
0.000 |
2.985 |
0.000 |
z |
0.000 |
0.000 |
5.754 |
<r2> (average value of r
2) Å
2
<r2> |
33.424 |
(<r2>)1/2 |
5.781 |