CCCBDB calculation results Page

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

Energy calculated at B1B95/6-311G*

	hartrees
Energy at 0K	-347.663570
Energy at 298.15K	-347.672046
HF Energy	-347.663570
Nuclear repulsion energy	396.616691

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 B1B95/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3244	3109	21.44
2	A'	3219	3086	17.95
3	A'	3219	3085	19.61
4	A'	3206	3073	38.33
5	A'	3194	3062	3.70
6	A'	3187	3055	4.89
7	A'	3053	2927	14.80
8	A'	1688	1618	2.39
9	A'	1673	1603	0.37
10	A'	1637	1569	0.47
11	A'	1513	1451	11.11
12	A'	1511	1449	6.10
13	A'	1447	1387	12.98
14	A'	1417	1358	1.38
15	A'	1365	1309	4.25
16	A'	1331	1276	0.15
17	A'	1267	1215	2.66
18	A'	1245	1194	2.81
19	A'	1196	1146	1.03
20	A'	1184	1135	0.03
21	A'	1140	1093	0.54
22	A'	1095	1050	1.49
23	A'	1057	1013	4.19
24	A'	979	938	10.51
25	A'	877	840	2.96
26	A'	849	814	1.39
27	A'	747	716	2.74
28	A'	601	576	1.65
29	A'	542	520	0.17
30	A'	386	370	1.37
31	A"	3082	2955	10.79
32	A"	1161	1113	1.72
33	A"	984	943	0.05
34	A"	961	921	0.32
35	A"	951	911	2.20
36	A"	932	894	5.04
37	A"	872	836	0.20
38	A"	784	752	61.62
39	A"	733	703	24.49
40	A"	707	678	13.98
41	A"	561	538	5.58
42	A"	425	407	9.80
43	A"	392	376	4.64
44	A"	210	202	4.25
45	A"	194	186	0.82

Unscaled Zero Point Vibrational Energy (zpe) 31007.8 cm^-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 29724.1 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.

Rotational Constants (cm^-1) from geometry optimized at B1B95/6-311G*

A	B	C
0.12768	0.05328	0.03785

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

Geometric Data calculated at B1B95/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.270	-0.016	0.000
C2	-1.846	-1.339	0.000
C3	-0.493	-1.651	0.000
C4	-1.347	1.025	0.000
C5	0.000	0.720	0.000
C6	0.430	-0.614	0.000
C7	1.888	-0.618	0.000
C8	2.341	0.642	0.000
C9	1.202	1.615	0.000
H10	-3.331	0.207	0.000
H11	-2.580	-2.136	0.000
H12	-0.167	-2.685	0.000
H13	-1.686	2.055	0.000
H14	2.498	-1.512	0.000
H15	3.380	0.943	0.000
H16	1.228	2.273	0.876
H17	1.228	2.273	-0.876

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.3898	2.4157	1.3914	2.3866	2.7658	4.2014	4.6583	3.8367	1.0832	2.1428	3.3984	2.1513	4.9970	5.7309	4.2706	4.2706
C2	1.3898		1.3888	2.4161	2.7654	2.3886	3.8028	4.6324	4.2452	2.1433	1.0834	2.1517	3.3976	4.3470	5.7025	4.8227	4.8227
C3	2.4157	1.3888		2.8091	2.4220	1.3883	2.5952	3.6459	3.6805	3.3920	2.1428	1.0838	3.8934	2.9936	4.6615	4.3732	4.3732
C4	1.3914	2.4161	2.8091		1.3807	2.4170	3.6275	3.7077	2.6165	2.1459	3.3929	3.8929	1.0843	4.6055	4.7271	2.9917	2.9917
C5	2.3866	2.7654	2.4220	1.3807		1.4016	2.3136	2.3426	1.4992	3.3698	3.8488	3.4092	2.1502	3.3492	3.3871	2.1643	2.1643
C6	2.7658	2.3886	1.3883	2.4170	1.4016		1.4578	2.2873	2.3596	3.8489	3.3728	2.1554	3.4056	2.2540	3.3358	3.1203	3.1203
C7	4.2014	3.8028	2.5952	3.6275	2.3136	1.4578		1.3391	2.3361	5.2830	4.7187	2.9150	4.4623	1.0820	2.1595	3.0915	3.0915
C8	4.6583	4.6324	3.6459	3.7077	2.3426	2.2873	1.3391		1.4982	5.6885	5.6513	4.1671	4.2676	2.1594	1.0813	2.1600	2.1600
C9	3.8367	4.2452	3.6805	2.6165	1.4992	2.3596	2.3361	1.4982		4.7466	5.3272	4.5135	2.9213	3.3846	2.2788	1.0950	1.0950
H10	1.0832	2.1433	3.3920	2.1459	3.3698	3.8489	5.2830	5.6885	4.7466		2.4600	4.2859	2.4738	6.0761	6.7505	5.0803	5.0803
H11	2.1428	1.0834	2.1428	3.3929	3.8488	3.3728	4.7187	5.6513	5.3272	2.4600		2.4745	4.2849	5.1159	6.7083	5.8907	5.8907
H12	3.3984	2.1517	1.0838	3.8929	3.4092	2.1554	2.9150	4.1671	4.5135	4.2859	2.4745		4.9771	2.9118	5.0742	5.2242	5.2242
H13	2.1513	3.3976	3.8934	1.0843	2.1502	3.4056	4.4623	4.2676	2.9213	2.4738	4.2849	4.9771		5.4971	5.1860	3.0498	3.0498
H14	4.9970	4.3470	2.9936	4.6055	3.3492	2.2540	1.0820	2.1594	3.3846	6.0761	5.1159	2.9118	5.4971		2.6086	4.0865	4.0865
H15	5.7309	5.7025	4.6615	4.7271	3.3871	3.3358	2.1595	1.0813	2.2788	6.7505	6.7083	5.0742	5.1860	2.6086		2.6769	2.6769
H16	4.2706	4.8227	4.3732	2.9917	2.1643	3.1203	3.0915	2.1600	1.0950	5.0803	5.8907	5.2242	3.0498	4.0865	2.6769		1.7511
H17	4.2706	4.8227	4.3732	2.9917	2.1643	3.1203	3.0915	2.1600	1.0950	5.0803	5.8907	5.2242	3.0498	4.0865	2.6769	1.7511

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.772	C1	C2	H11	119.569
C1	C4	C5	118.843	C1	C4	H13	120.173
C2	C1	C4	120.624	C2	C1	H10	119.630
C2	C3	C6	118.658	C2	C3	H12	120.472
C3	C2	H11	119.659	C3	C6	C5	120.487
C3	C6	C7	131.510	C4	C1	H10	119.746
C4	C5	C6	120.615	C4	C5	C9	130.564
C5	C4	H13	120.984	C5	C6	C7	108.003
C5	C9	C8	102.804	C5	C9	H16	112.146
C5	C9	H17	112.146	C6	C3	H12	120.870
C6	C5	C9	108.820	C6	C7	C8	109.655
C6	C7	H14	124.448	C7	C8	C9	110.717
C7	C8	H15	125.972	C8	C7	H14	125.897
C8	C9	H16	111.863	C8	C9	H17	111.863
C9	C8	H15	123.311	H16	C9	H17	106.175

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.215
2	C	-0.211
3	C	-0.207
4	C	-0.208
5	C	0.012
6	C	0.031
7	C	-0.189
8	C	-0.203
9	C	-0.509
10	H	0.199
11	H	0.200
12	H	0.199
13	H	0.197
14	H	0.201
15	H	0.205
16	H	0.249
17	H	0.249

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

	x	y	z	Total
	0.422	0.555	0.000	0.697
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.245	0.594	0.000
y	0.594	-46.047	0.000
z	0.000	0.000	-56.940

Traceless
	x	y	z
x	4.248	0.594	0.000
y	0.594	6.046	0.000
z	0.000	0.000	-10.294

Polar
3z²-r²	-20.588
x²-y²	-1.198
xy	0.594
xz	0.000
yz	0.000

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

	x	y	z
x	18.238	1.644	0.000
y	1.644	15.649	0.000
z	0.000	0.000	6.388

<r²> (average value of r²) Å²

<r²>	290.631
(<r²>)^1/2	17.048

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: B1B95/6-311G*

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: B1B95/6-311G*

States and conformations

All results from a given calculation for C₉H₈ (Indene)