CCCBDB calculation results Page

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

Energy calculated at TPSSh/6-31+G**

	hartrees
Energy at 0K	-347.814303
Energy at 298.15K	-347.822721
HF Energy	-347.814303
Nuclear repulsion energy	393.644922

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 TPSSh/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3236	3114	20.76
2	A'	3212	3091	7.01
3	A'	3205	3085	28.52
4	A'	3193	3073	38.19
5	A'	3181	3061	4.68
6	A'	3174	3055	5.29
7	A'	3031	2918	17.00
8	A'	1651	1589	2.11
9	A'	1638	1576	0.52
10	A'	1603	1543	1.35
11	A'	1495	1439	6.73
12	A'	1492	1436	4.04
13	A'	1447	1392	10.58
14	A'	1407	1354	1.22
15	A'	1360	1309	2.95
16	A'	1320	1270	0.34
17	A'	1253	1206	3.16
18	A'	1233	1187	2.01
19	A'	1186	1142	1.53
20	A'	1179	1135	0.20
21	A'	1137	1094	0.47
22	A'	1088	1047	1.40
23	A'	1043	1004	4.69
24	A'	961	925	10.86
25	A'	866	833	2.83
26	A'	836	805	1.54
27	A'	735	707	2.30
28	A'	594	571	1.79
29	A'	536	516	0.15
30	A'	383	369	1.47
31	A"	3061	2946	8.51
32	A"	1144	1101	2.37
33	A"	987	950	0.03
34	A"	960	924	0.94
35	A"	953	917	1.63
36	A"	933	898	6.27
37	A"	871	839	0.04
38	A"	781	752	66.94
39	A"	729	702	21.20
40	A"	705	679	20.41
41	A"	557	536	5.74
42	A"	421	405	8.37
43	A"	389	375	3.92
44	A"	209	201	4.11
45	A"	192	185	0.62

Unscaled Zero Point Vibrational Energy (zpe) 30782.1 cm^-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 29627.8 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 TPSSh/6-31+G**

A	B	C
0.12564	0.05248	0.03728

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

Geometric Data calculated at TPSSh/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.291	-0.020	0.000
C2	-1.861	-1.355	0.000
C3	-0.494	-1.667	0.000
C4	-1.359	1.032	0.000
C5	0.000	0.727	0.000
C6	0.433	-0.619	0.000
C7	1.904	-0.622	0.000
C8	2.360	0.650	0.000
C9	1.212	1.635	0.000
H10	-3.354	0.203	0.000
H11	-2.596	-2.156	0.000
H12	-0.166	-2.704	0.000
H13	-1.702	2.065	0.000
H14	2.512	-1.521	0.000
H15	3.401	0.956	0.000
H16	1.238	2.292	0.880
H17	1.238	2.292	-0.880

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.4026	2.4376	1.4053	2.4096	2.7893	4.2376	4.6991	3.8745	1.0867	2.1575	3.4231	2.1662	5.0318	5.7750	4.3098	4.3098
C2	1.4026		1.4021	2.4396	2.7928	2.4097	3.8357	4.6734	4.2881	2.1580	1.0868	2.1661	3.4235	4.3762	5.7473	4.8664	4.8664
C3	2.4376	1.4021		2.8351	2.4453	1.4001	2.6162	3.6768	3.7176	3.4173	2.1577	1.0872	3.9227	3.0098	4.6963	4.4106	4.4106
C4	1.4053	2.4396	2.8351		1.3931	2.4373	3.6586	3.7393	2.6415	2.1607	3.4195	3.9223	1.0877	4.6374	4.7613	3.0182	3.0182
C5	2.4096	2.7928	2.4453	1.3931		1.4143	2.3335	2.3616	1.5147	3.3951	3.8796	3.4354	2.1645	3.3710	3.4089	2.1809	2.1809
C6	2.7893	2.4097	1.4001	2.4373	1.4143		1.4705	2.3071	2.3849	3.8759	3.3970	2.1697	3.4295	2.2658	3.3596	3.1457	3.1457
C7	4.2376	3.8357	2.6162	3.6586	2.3335	1.4705		1.3512	2.3606	5.3225	4.7541	2.9362	4.4966	1.0852	2.1749	3.1157	3.1157
C8	4.6991	4.6734	3.6768	3.7393	2.3616	2.3071	1.3512		1.5128	5.7322	5.6954	4.1992	4.3016	2.1759	1.0849	2.1749	2.1749
C9	3.8745	4.2881	3.7176	2.6415	1.5147	2.3849	2.3606	1.5128		4.7862	5.3735	4.5530	2.9458	3.4130	2.2920	1.0986	1.0986
H10	1.0867	2.1580	3.4173	2.1607	3.3951	3.8759	5.3225	5.7322	4.7862		2.4774	4.3143	2.4895	6.1143	6.7975	5.1218	5.1218
H11	2.1575	1.0868	2.1577	3.4195	3.8796	3.3970	4.7541	5.6954	5.3735	2.4774		2.4909	4.3141	5.1473	6.7563	5.9379	5.9379
H12	3.4231	2.1661	1.0872	3.9223	3.4354	2.1697	2.9362	4.1992	4.5530	4.3143	2.4909		5.0099	2.9280	5.1107	5.2638	5.2638
H13	2.1662	3.4235	3.9227	1.0877	2.1645	3.4295	4.4966	4.3016	2.9458	2.4895	4.3141	5.0099		5.5328	5.2224	3.0776	3.0776
H14	5.0318	4.3762	3.0098	4.6374	3.3710	2.2658	1.0852	2.1759	3.4130	6.1143	5.1473	2.9280	5.5328		2.6310	4.1149	4.1149
H15	5.7750	5.7473	4.6963	4.7613	3.4089	3.3596	2.1749	1.0849	2.2920	6.7975	6.7563	5.1107	5.2224	2.6310		2.6906	2.6906
H16	4.3098	4.8664	4.4106	3.0182	2.1809	3.1457	3.1157	2.1749	1.0986	5.1218	5.9379	5.2638	3.0776	4.1149	2.6906		1.7608
H17	4.3098	4.8664	4.4106	3.0182	2.1809	3.1457	3.1157	2.1749	1.0986	5.1218	5.9379	5.2638	3.0776	4.1149	2.6906	1.7608

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.716	C1	C2	H11	119.607
C1	C4	C5	118.866	C1	C4	H13	120.131
C2	C1	C4	120.646	C2	C1	H10	119.666
C2	C3	C6	118.623	C2	C3	H12	120.431
C3	C2	H11	119.678	C3	C6	C5	120.655
C3	C6	C7	131.382	C4	C1	H10	119.688
C4	C5	C6	120.495	C4	C5	C9	130.528
C5	C4	H13	121.004	C5	C6	C7	107.963
C5	C9	C8	102.536	C5	C9	H16	112.157
C5	C9	H17	112.157	C6	C3	H12	120.946
C6	C5	C9	108.977	C6	C7	C8	109.629
C6	C7	H14	124.195	C7	C8	C9	110.895
C7	C8	H15	126.103	C8	C7	H14	126.176
C8	C9	H16	111.803	C8	C9	H17	111.803
C9	C8	H15	123.002	H16	C9	H17	106.517

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.073
2	C	-0.133
3	C	0.095
4	C	-0.262
5	C	-0.113
6	C	0.344
7	C	-0.658
8	C	0.173
9	C	-0.625
10	H	0.146
11	H	0.146
12	H	0.149
13	H	0.147
14	H	0.151
15	H	0.151
16	H	0.181
17	H	0.181

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.434	0.605	0.000	0.744
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	19.875	1.772	0.000
y	1.772	16.738	0.000
z	0.000	0.000	8.684

<r²> (average value of r²) Å²

<r²>	295.028
(<r²>)^1/2	17.176

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: TPSSh/6-31+G**

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: TPSSh/6-31+G**

States and conformations

All results from a given calculation for C₉H₈ (Indene)