CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at QCISD/6-31G**

	hartrees
Energy at 0K	-346.716429
Energy at 298.15K
HF Energy	-345.475767
Nuclear repulsion energy	394.078614

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 QCISD/6-31G**

Rotational Constants (cm^-1) from geometry optimized at QCISD/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at QCISD/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.286	-0.012	0.000
C2	-1.861	-1.345	0.000
C3	-0.498	-1.661	0.000
C4	-1.355	1.035	0.000
C5	0.000	0.724	0.000
C6	0.428	-0.618	0.000
C7	1.902	-0.628	0.000
C8	2.360	0.640	0.000
C9	1.213	1.628	0.000
H10	-3.346	0.211	0.000
H11	-2.596	-2.140	0.000
H12	-0.173	-2.695	0.000
H13	-1.692	2.065	0.000
H14	2.507	-1.524	0.000
H15	3.398	0.939	0.000
H16	1.239	2.280	0.879
H17	1.239	2.280	-0.879

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.3989	2.4324	1.4012	2.4017	2.7806	4.2328	4.6914	3.8650	1.0829	2.1504	3.4150	2.1610	5.0258	5.7636	4.2963	4.2963
C2	1.3989		1.3991	2.4331	2.7827	2.4013	3.8302	4.6641	4.2768	2.1511	1.0830	2.1613	3.4146	4.3713	5.7338	4.8504	4.8504
C3	2.4324	1.3991		2.8291	2.4367	1.3947	2.6126	3.6691	3.7080	3.4083	2.1522	1.0836	3.9131	3.0079	4.6843	4.3961	4.3961
C4	1.4012	2.4331	2.8291		1.3902	2.4311	3.6567	3.7357	2.6361	2.1543	3.4090	3.9127	1.0840	4.6329	4.7544	3.0091	3.0091
C5	2.4017	2.7827	2.4367	1.3902		1.4085	2.3334	2.3612	1.5133	3.3847	3.8657	3.4234	2.1588	3.3674	3.4052	2.1750	2.1750
C6	2.7806	2.4013	1.3947	2.4311	1.4085		1.4740	2.3054	2.3796	3.8635	3.3854	2.1621	3.4193	2.2680	3.3540	3.1353	3.1353
C7	4.2328	3.8302	2.6126	3.6567	2.3334	1.4740		1.3483	2.3589	5.3141	4.7452	2.9286	4.4907	1.0814	2.1670	3.1094	3.1094
C8	4.6914	4.6641	3.6691	3.7357	2.3612	2.3054	1.3483		1.5134	5.7215	5.6824	4.1877	4.2947	2.1694	1.0809	2.1719	2.1719
C9	3.8650	4.2768	3.7080	2.6361	1.5133	2.3796	2.3589	1.5134		4.7742	5.3585	4.5400	2.9377	3.4075	2.2911	1.0946	1.0946
H10	1.0829	2.1511	3.4083	2.1543	3.3847	3.8635	5.3141	5.7215	4.7742		2.4682	4.3027	2.4846	6.1045	6.7832	5.1065	5.1065
H11	2.1504	1.0830	2.1522	3.4090	3.8657	3.3854	4.7452	5.6824	5.3585	2.4682		2.4858	4.3017	5.1400	6.7392	5.9181	5.9181
H12	3.4150	2.1613	1.0836	3.9127	3.4234	2.1621	2.9286	4.1877	4.5400	4.3027	2.4858		4.9967	2.9243	5.0952	5.2459	5.2459
H13	2.1610	3.4146	3.9131	1.0840	2.1588	3.4193	4.4907	4.2947	2.9377	2.4846	4.3017	4.9967		5.5238	5.2131	3.0676	3.0676
H14	5.0258	4.3713	3.0079	4.6329	3.3674	2.2680	1.0814	2.1694	3.4075	6.1045	5.1400	2.9243	5.5238		2.6197	4.1052	4.1052
H15	5.7636	5.7338	4.6843	4.7544	3.4052	3.3540	2.1670	1.0809	2.2911	6.7832	6.7392	5.0952	5.2131	2.6197		2.6892	2.6892
H16	4.2963	4.8504	4.3961	3.0091	2.1750	3.1353	3.1094	2.1719	1.0946	5.1065	5.9181	5.2459	3.0676	4.1052	2.6892		1.7579
H17	4.2963	4.8504	4.3961	3.0091	2.1750	3.1353	3.1094	2.1719	1.0946	5.1065	5.9181	5.2459	3.0676	4.1052	2.6892	1.7579

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.760	C1	C2	H11	119.544
C1	C4	C5	118.719	C1	C4	H13	120.274
C2	C1	C4	120.662	C2	C1	H10	119.618
C2	C3	C6	118.520	C2	C3	H12	120.512
C3	C2	H11	119.696	C3	C6	C5	120.737
C3	C6	C7	131.190	C4	C1	H10	119.721
C4	C5	C6	120.602	C4	C5	C9	130.389
C5	C4	H13	121.007	C5	C6	C7	108.073
C5	C9	C8	102.548	C5	C9	H16	112.022
C5	C9	H17	112.022	C6	C3	H12	120.969
C6	C5	C9	109.009	C6	C7	C8	109.465
C6	C7	H14	124.418	C7	C8	C9	110.904
C7	C8	H15	125.914	C8	C7	H14	126.117
C8	C9	H16	111.765	C8	C9	H17	111.765
C9	C8	H15	123.181	H16	C9	H17	106.825

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: QCISD/6-31G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C9H8 (Indene)

using model chemistry: QCISD/6-31G**

States and conformations

All results from a given calculation for C₉H₈ (Indene)