Jump to
S1C2
Energy calculated at B97D3/6-31G*
| hartrees |
Energy at 0K | -264.565567 |
Energy at 298.15K | -264.564293 |
HF Energy | -264.565567 |
Nuclear repulsion energy | 121.255939 |
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 B97D3/6-31G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σg |
2214 |
2170 |
0.00 |
42.44 |
0.28 |
0.44 |
2 |
Σg |
768 |
753 |
0.00 |
34.22 |
0.26 |
0.42 |
3 |
Σu |
2388 |
2342 |
2085.22 |
0.00 |
0.00 |
0.00 |
4 |
Σu |
1599 |
1568 |
91.92 |
0.00 |
0.00 |
0.00 |
5 |
Πg |
554 |
543 |
0.00 |
0.22 |
0.75 |
0.86 |
5 |
Πg |
554 |
543 |
0.00 |
0.22 |
0.75 |
0.86 |
6 |
Πu |
546 |
535 |
53.62 |
0.00 |
0.00 |
0.00 |
6 |
Πu |
546 |
535 |
53.62 |
0.00 |
0.00 |
0.00 |
7 |
Πu |
121 |
119 |
0.06 |
0.00 |
0.00 |
0.00 |
7 |
Πu |
121 |
119 |
0.06 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 4704.6 cm
-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 4612.4 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.
Geometric Data calculated at B97D3/6-31G*
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.000 |
C2 |
0.000 |
0.000 |
1.283 |
C3 |
0.000 |
0.000 |
-1.283 |
O4 |
0.000 |
0.000 |
2.463 |
O5 |
0.000 |
0.000 |
-2.463 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
O4 |
O5 |
C1 | | 1.2829 | 1.2829 | 2.4626 | 2.4626 |
C2 | 1.2829 | | 2.5659 | 1.1796 | 3.7455 | C3 | 1.2829 | 2.5659 | | 3.7455 | 1.1796 | O4 | 2.4626 | 1.1796 | 3.7455 | | 4.9252 | O5 | 2.4626 | 3.7455 | 1.1796 | 4.9252 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O4 |
180.000 |
|
C1 |
C3 |
O5 |
180.000 |
C2 |
C1 |
C3 |
180.000 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.481 |
|
|
|
2 |
C |
0.103 |
|
|
|
3 |
C |
0.103 |
|
|
|
4 |
O |
-0.344 |
|
|
|
5 |
O |
-0.344 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.183 |
0.000 |
0.000 |
y |
0.000 |
-25.183 |
0.000 |
z |
0.000 |
0.000 |
-32.421 |
|
Traceless |
| x | y | z |
x |
3.619 |
0.000 |
0.000 |
y |
0.000 |
3.619 |
0.000 |
z |
0.000 |
0.000 |
-7.238 |
|
Polar |
3z2-r2 | -14.476 |
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 |
2.027 |
0.000 |
0.000 |
y |
0.000 |
2.027 |
0.000 |
z |
0.000 |
0.000 |
11.533 |
<r2> (average value of r
2) Å
2
<r2> |
134.016 |
(<r2>)1/2 |
11.577 |
Jump to
S1C1
Energy calculated at B97D3/6-31G*
| hartrees |
Energy at 0K | -264.559218 |
Energy at 298.15K | |
HF Energy | -264.559218 |
Nuclear repulsion energy | |
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 B97D3/6-31G*
Geometric Data calculated at B97D3/6-31G*
Point Group is Cs
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.441 |
|
|
|
2 |
C |
0.095 |
|
|
|
3 |
C |
0.104 |
|
|
|
4 |
O |
-0.320 |
|
|
|
5 |
O |
-0.320 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.020 |
0.006 |
0.000 |
0.021 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.720 |
0.530 |
0.000 |
y |
0.530 |
-25.000 |
0.000 |
z |
0.000 |
0.000 |
-24.969 |
|
Traceless |
| x | y | z |
x |
-6.736 |
0.530 |
0.000 |
y |
0.530 |
3.345 |
0.000 |
z |
0.000 |
0.000 |
3.391 |
|
Polar |
3z2-r2 | 6.781 |
x2-y2 | -6.720 |
xy | 0.530 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.027 |
0.000 |
0.000 |
y |
0.000 |
2.027 |
0.000 |
z |
0.000 |
0.000 |
11.533 |
<r2> (average value of r
2) Å
2
<r2> |
129.122 |
(<r2>)1/2 |
11.363 |