CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-345.786016
Energy at 298.15K	-345.794290
HF Energy	-345.786016
Nuclear repulsion energy	395.584468

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 LSDA/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3170	3122	5.61
2	A'	3145	3098	3.46
3	A'	3138	3091	11.62
4	A'	3126	3079	15.64
5	A'	3115	3068	1.27
6	A'	3109	3062	5.26
7	A'	2967	2923	4.41
8	A'	1654	1629	2.32
9	A'	1629	1604	0.68
10	A'	1588	1564	0.85
11	A'	1480	1458	8.34
12	A'	1465	1443	4.14
13	A'	1425	1404	3.43
14	A'	1349	1329	13.97
15	A'	1338	1318	16.50
16	A'	1279	1260	1.12
17	A'	1232	1213	0.93
18	A'	1203	1185	6.57
19	A'	1152	1135	0.23
20	A'	1135	1118	0.02
21	A'	1100	1083	1.50
22	A'	1050	1035	3.01
23	A'	1032	1016	6.81
24	A'	960	946	13.66
25	A'	854	841	3.94
26	A'	830	817	1.77
27	A'	734	723	2.61
28	A'	589	580	1.92
29	A'	533	525	0.16
30	A'	379	373	1.60
31	A"	3001	2956	1.08
32	A"	1080	1064	2.36
33	A"	951	937	0.09
34	A"	926	912	2.65
35	A"	913	900	0.17
36	A"	892	879	5.48
37	A"	835	822	0.08
38	A"	762	751	46.34
39	A"	707	697	49.67
40	A"	684	673	9.48
41	A"	551	543	6.34
42	A"	415	409	9.46
43	A"	383	377	6.46
44	A"	208	205	5.30
45	A"	192	189	0.42

Unscaled Zero Point Vibrational Energy (zpe) 30129.0 cm^-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 29677.1 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 LSDA/6-31+G**

A	B	C
0.12679	0.05317	0.03773

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.274	-0.022	0.000
C2	-1.843	-1.349	0.000
C3	-0.486	-1.658	0.000
C4	-1.351	1.025	0.000
C5	0.000	0.725	0.000
C6	0.437	-0.615	0.000
C7	1.887	-0.616	0.000
C8	2.340	0.657	0.000
C9	1.197	1.615	0.000
H10	-3.347	0.200	0.000
H11	-2.584	-2.157	0.000
H12	-0.151	-2.702	0.000
H13	-1.695	2.067	0.000
H14	2.505	-1.519	0.000
H15	3.389	0.966	0.000
H16	1.219	2.286	0.883
H17	1.219	2.286	-0.883

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.3951	2.4236	1.3957	2.3933	2.7753	4.2030	4.6639	3.8380	1.0955	2.1572	3.4190	2.1675	5.0082	5.7485	4.2787	4.2787
C2	1.3951		1.3921	2.4246	2.7743	2.3955	3.8014	4.6395	4.2464	2.1583	1.0957	2.1668	3.4190	4.3518	5.7214	4.8342	4.8342
C3	2.4236	1.3921		2.8196	2.4318	1.3927	2.5914	3.6532	3.6808	3.4111	2.1560	1.0963	3.9165	2.9944	4.6797	4.3865	4.3865
C4	1.3957	2.4246	2.8196		1.3844	2.4271	3.6306	3.7102	2.6162	2.1596	3.4123	3.9159	1.0970	4.6205	4.7409	2.9960	2.9960
C5	2.3933	2.7743	2.4318	1.3844		1.4094	2.3148	2.3414	1.4923	3.3877	3.8700	3.4299	2.1625	3.3632	3.3977	2.1687	2.1687
C6	2.7753	2.3955	1.3927	2.4271	1.4094		1.4497	2.2891	2.3565	3.8708	3.3913	2.1680	3.4268	2.2570	3.3486	3.1316	3.1316
C7	4.2030	3.8014	2.5914	3.6306	2.3148	1.4497		1.3513	2.3357	5.2969	4.7283	2.9159	4.4759	1.0944	2.1816	3.1060	3.1060
C8	4.6639	4.6395	3.6532	3.7102	2.3414	2.2891	1.3513		1.4918	5.7056	5.6709	4.1817	4.2752	2.1821	1.0933	2.1657	2.1657
C9	3.8380	4.2464	3.6808	2.6162	1.4923	2.3565	2.3357	1.4918		4.7596	5.3407	4.5229	2.9279	3.3965	2.2860	1.1087	1.1087
H10	1.0955	2.1583	3.4111	2.1596	3.3877	3.8708	5.2969	5.7056	4.7596		2.4769	4.3166	2.4928	6.0993	6.7794	5.0972	5.0972
H11	2.1572	1.0957	2.1560	3.4123	3.8700	3.3913	4.7283	5.6709	5.3407	2.4769		2.4929	4.3161	5.1285	6.7395	5.9141	5.9141
H12	3.4190	2.1668	1.0963	3.9159	3.4299	2.1680	2.9159	4.1817	4.5229	4.3166	2.4929		5.0128	2.9075	5.0974	5.2474	5.2474
H13	2.1675	3.4190	3.9165	1.0970	2.1625	3.4268	4.4759	4.2752	2.9279	2.4928	4.3161	5.0128		5.5233	5.2025	3.0533	3.0533
H14	5.0082	4.3518	2.9944	4.6205	3.3632	2.2570	1.0944	2.1821	3.3965	6.0993	5.1285	2.9075	5.5233		2.6375	4.1124	4.1124
H15	5.7485	5.7214	4.6797	4.7409	3.3977	3.3486	2.1816	1.0933	2.2860	6.7794	6.7395	5.0974	5.2025	2.6375		2.6889	2.6889
H16	4.2787	4.8342	4.3865	2.9960	2.1687	3.1316	3.1060	2.1657	1.1087	5.0972	5.9141	5.2474	3.0533	4.1124	2.6889		1.7652
H17	4.2787	4.8342	4.3865	2.9960	2.1687	3.1316	3.1060	2.1657	1.1087	5.0972	5.9141	5.2474	3.0533	4.1124	2.6889	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	120.815	C1	C2	H11	119.523
C1	C4	C5	118.829	C1	C4	H13	120.343
C2	C1	C4	120.644	C2	C1	H10	119.647
C2	C3	C6	118.681	C2	C3	H12	120.627
C3	C2	H11	119.662	C3	C6	C5	120.413
C3	C6	C7	131.473	C4	C1	H10	119.710
C4	C5	C6	120.617	C4	C5	C9	130.811
C5	C4	H13	120.828	C5	C6	C7	108.114
C5	C9	C8	103.369	C5	C9	H16	112.138
C5	C9	H17	112.138	C6	C3	H12	120.691
C6	C5	C9	108.571	C6	C7	C8	109.568
C6	C7	H14	124.448	C7	C8	C9	110.377
C7	C8	H15	126.033	C8	C7	H14	125.983
C8	C9	H16	111.934	C8	C9	H17	111.934
C9	C8	H15	123.590	H16	C9	H17	105.520

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.008
2	C	-0.086
3	C	0.414
4	C	0.029
5	C	-0.535
6	C	-0.109
7	C	-0.587
8	C	0.200
9	C	-0.690
10	H	0.151
11	H	0.151
12	H	0.154
13	H	0.152
14	H	0.158
15	H	0.159
16	H	0.215
17	H	0.215

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

	x	y	z	Total
	0.466	0.724	0.000	0.861
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.490	0.727	0.000
y	0.727	-46.632	0.000
z	0.000	0.000	-57.658

Traceless
	x	y	z
x	3.656	0.727	0.000
y	0.727	6.442	0.000
z	0.000	0.000	-10.097

Polar
3z²-r²	-20.195
x²-y²	-1.857
xy	0.727
xz	0.000
yz	0.000

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

	x	y	z
x	20.371	1.793	0.000
y	1.793	17.091	0.000
z	0.000	0.000	8.868

<r²> (average value of r²) Å²

<r²>	292.255
(<r²>)^1/2	17.095

All results from a given calculation for C₉H₈ (Indene)

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

States and conformations

All results from a given calculation for C₉H₈ (Indene)