CCCBDB calculation results Page

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

Energy calculated at MP2/TZVP

	hartrees
Energy at 0K	-346.793475
Energy at 298.15K
HF Energy	-345.561879
Nuclear repulsion energy	395.053571

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 MP2/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3266	3095	12.98
2	A'	3242	3073	3.11
3	A'	3239	3070	18.19
4	A'	3226	3058	21.67
5	A'	3214	3047	1.26
6	A'	3208	3041	4.72
7	A'	3077	2916	10.10
8	A'	1657	1571	1.06
9	A'	1634	1548	0.11
10	A'	1595	1512	0.87
11	A'	1501	1423	7.69
12	A'	1494	1416	5.33
13	A'	1466	1389	3.56
14	A'	1447	1371	7.87
15	A'	1381	1309	5.50
16	A'	1328	1259	0.01
17	A'	1265	1200	1.89
18	A'	1246	1181	2.05
19	A'	1196	1133	1.51
20	A'	1187	1125	0.04
21	A'	1142	1082	0.29
22	A'	1093	1036	0.90
23	A'	1045	991	3.47
24	A'	976	925	7.56
25	A'	870	825	2.77
26	A'	847	803	0.56
27	A'	743	704	1.91
28	A'	601	570	1.55
29	A'	542	514	0.15
30	A'	384	364	1.27
31	A"	3122	2959	5.23
32	A"	1107	1049	1.05
33	A"	912	864	3.63
34	A"	802	760	0.23
35	A"	747	708	0.00
36	A"	673	638	9.95
37	A"	657	623	26.57
38	A"	597	566	0.29
39	A"	585	555	88.28
40	A"	287	272	1.40
41	A"	174	165	1.41
42	A"	134	127	1.94
43	A"	308i	292i	0.01
44	A"	386i	366i	0.61
45	A"	1534i	1454i	0.12

Unscaled Zero Point Vibrational Energy (zpe) 28338.6 cm^-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 26862.2 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.

Rotational Constants (cm^-1) from geometry optimized at MP2/TZVP

A	B	C
0.12639	0.05292	0.03756

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.279	-0.013	0.000
C2	-1.852	-1.345	0.000
C3	-0.494	-1.660	0.000
C4	-1.354	1.033	0.000
C5	0.000	0.724	0.000
C6	0.431	-0.616	0.000
C7	1.893	-0.624	0.000
C8	2.352	0.645	0.000
C9	1.207	1.623	0.000
H10	-3.340	0.207	0.000
H11	-2.588	-2.140	0.000
H12	-0.168	-2.694	0.000
H13	-1.692	2.064	0.000
H14	2.502	-1.519	0.000
H15	3.391	0.942	0.000
H16	1.232	2.270	0.883
H17	1.232	2.270	-0.883

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.3985	2.4284	1.3965	2.3950	2.7760	4.2163	4.6769	3.8504	1.0834	2.1490	3.4121	2.1582	5.0121	5.7500	4.2800	4.2800
C2	1.3985		1.3938	2.4293	2.7762	2.3962	3.8131	4.6502	4.2615	2.1501	1.0835	2.1576	3.4122	4.3568	5.7200	4.8326	4.8326
C3	2.4284	1.3938		2.8266	2.4341	1.3947	2.6016	3.6615	3.6968	3.4035	2.1481	1.0843	3.9113	2.9989	4.6759	4.3817	4.3817
C4	1.3965	2.4293	2.8266		1.3885	2.4296	3.6452	3.7257	2.6276	2.1507	3.4044	3.9109	1.0847	4.6235	4.7458	2.9993	2.9993
C5	2.3950	2.7762	2.4341	1.3885		1.4071	2.3240	2.3530	1.5049	3.3793	3.8596	3.4216	2.1580	3.3599	3.3983	2.1651	2.1651
C6	2.7760	2.3962	1.3947	2.4296	1.4071		1.4619	2.2972	2.3690	3.8593	3.3816	2.1626	3.4183	2.2592	3.3452	3.1219	3.1219
C7	4.2163	3.8131	2.6016	3.6452	2.3240	1.4619		1.3494	2.3496	5.2982	4.7298	2.9202	4.4806	1.0820	2.1679	3.0971	3.0971
C8	4.6769	4.6502	3.6615	3.7257	2.3530	2.2972	1.3494		1.5058	5.7080	5.6700	4.1822	4.2852	2.1687	1.0814	2.1617	2.1617
C9	3.8504	4.2615	3.6968	2.6276	1.5049	2.3690	2.3496	1.5058		4.7617	5.3437	4.5300	2.9319	3.3981	2.2879	1.0946	1.0946
H10	1.0834	2.1501	3.4035	2.1507	3.3793	3.8593	5.2982	5.7080	4.7617		2.4647	4.2985	2.4823	6.0911	6.7708	5.0927	5.0927
H11	2.1490	1.0835	2.1481	3.4044	3.8596	3.3816	4.7298	5.6700	5.3437	2.4647		2.4825	4.2980	5.1271	6.7266	5.9005	5.9005
H12	3.4121	2.1576	1.0843	3.9109	3.4216	2.1626	2.9202	4.1822	4.5300	4.2985	2.4825		4.9955	2.9164	5.0879	5.2321	5.2321
H13	2.1582	3.4122	3.9113	1.0847	2.1580	3.4183	4.4806	4.2852	2.9319	2.4823	4.2980	4.9955		5.5155	5.2051	3.0613	3.0613
H14	5.0121	4.3568	2.9989	4.6235	3.3599	2.2592	1.0820	2.1687	3.3981	6.0911	5.1271	2.9164	5.5155		2.6171	4.0920	4.0920
H15	5.7500	5.7200	4.6759	4.7458	3.3983	3.3452	2.1679	1.0814	2.2879	6.7708	6.7266	5.0879	5.2051	2.6171		2.6836	2.6836
H16	4.2800	4.8326	4.3817	2.9993	2.1651	3.1219	3.0971	2.1617	1.0946	5.0927	5.9005	5.2321	3.0613	4.0920	2.6836		1.7652
H17	4.2800	4.8326	4.3817	2.9993	2.1651	3.1219	3.0971	2.1617	1.0946	5.0927	5.9005	5.2321	3.0613	4.0920	2.6836	1.7652

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.845	C1	C2	H11	119.424
C1	C4	C5	118.620	C1	C4	H13	120.356
C2	C1	C4	120.727	C2	C1	H10	119.525
C2	C3	C6	118.478	C2	C3	H12	120.567
C3	C2	H11	119.731	C3	C6	C5	120.627
C3	C6	C7	131.190	C4	C1	H10	119.748
C4	C5	C6	120.704	C4	C5	C9	130.453
C5	C4	H13	121.024	C5	C6	C7	108.183
C5	C9	C8	102.808	C5	C9	H16	111.823
C5	C9	H17	111.823	C6	C3	H12	120.956
C6	C5	C9	108.843	C6	C7	C8	109.529
C6	C7	H14	124.587	C7	C8	C9	110.637
C7	C8	H15	125.861	C8	C7	H14	125.884
C8	C9	H16	111.484	C8	C9	H17	111.484
C9	C8	H15	123.502	H16	C9	H17	107.473

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: MP2/TZVP

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: MP2/TZVP

States and conformations

All results from a given calculation for C₉H₈ (Indene)