CCCBDB calculation results Page

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

Energy calculated at CCSD=FULL/TZVP

	hartrees
Energy at 0K	-346.998671
Energy at 298.15K
HF Energy	-345.562559
Nuclear repulsion energy	395.037799

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 CCSD=FULL/TZVP

Rotational Constants (cm^-1) from geometry optimized at CCSD=FULL/TZVP
See section I.F.4 to change rotational constant units

Geometric Data calculated at CCSD=FULL/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.280	-0.008	0.000
C2	-1.858	-1.338	0.000
C3	-0.499	-1.655	0.000
C4	-1.350	1.035	0.000
C5	0.000	0.722	0.000
C6	0.425	-0.616	0.000
C7	1.897	-0.629	0.000
C8	2.356	0.633	0.000
C9	1.212	1.623	0.000
H10	-3.339	0.216	0.000
H11	-2.594	-2.131	0.000
H12	-0.176	-2.689	0.000
H13	-1.685	2.065	0.000
H14	2.499	-1.527	0.000
H15	3.395	0.931	0.000
H16	1.241	2.270	0.882
H17	1.241	2.270	-0.882

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.3951	2.4254	1.3971	2.3938	2.7720	4.2222	4.6796	3.8543	1.0826	2.1463	3.4078	2.1572	5.0140	5.7514	4.2851	4.2851
C2	1.3951		1.3949	2.4263	2.7738	2.3939	3.8205	4.6515	4.2651	2.1471	1.0826	2.1572	3.4076	4.3605	5.7211	4.8366	4.8366
C3	2.4254	1.3949		2.8212	2.4291	1.3906	2.6064	3.6588	3.6980	3.4009	2.1484	1.0832	3.9048	3.0008	4.6741	4.3830	4.3830
C4	1.3971	2.4263	2.8212		1.3858	2.4238	3.6480	3.7274	2.6291	2.1504	3.4017	3.9044	1.0837	4.6232	4.7457	3.0028	3.0028
C5	2.3938	2.7738	2.4291	1.3858		1.4039	2.3286	2.3574	1.5104	3.3768	3.8564	3.4156	2.1547	3.3616	3.4009	2.1710	2.1710
C6	2.7720	2.3939	1.3906	2.4238	1.4039		1.4718	2.2997	2.3733	3.8545	3.3780	2.1583	3.4117	2.2651	3.3483	3.1258	3.1258
C7	4.2222	3.8205	2.6064	3.6480	2.3286	1.4718		1.3429	2.3534	5.3031	4.7354	2.9221	4.4816	1.0810	2.1624	3.0999	3.0999
C8	4.6796	4.6515	3.6588	3.7274	2.3574	2.2997	1.3429		1.5122	5.7096	5.6695	4.1767	4.2868	2.1644	1.0806	2.1678	2.1678
C9	3.8543	4.2651	3.6980	2.6291	1.5104	2.3733	2.3534	1.5122		4.7635	5.3464	4.5298	2.9308	3.4020	2.2893	1.0943	1.0943
H10	1.0826	2.1471	3.4009	2.1504	3.3768	3.8545	5.3031	5.7096	4.7635		2.4631	4.2949	2.4807	6.0922	6.7710	5.0958	5.0958
H11	2.1463	1.0826	2.1484	3.4017	3.8564	3.3780	4.7354	5.6695	5.3464	2.4631		2.4818	4.2941	5.1288	6.7261	5.9038	5.9038
H12	3.4078	2.1572	1.0832	3.9044	3.4156	2.1583	2.9221	4.1767	4.5298	4.2949	2.4818		4.9881	2.9163	5.0842	5.2319	5.2319
H13	2.1572	3.4076	3.9048	1.0837	2.1547	3.4117	4.4816	4.2868	2.9308	2.4807	4.2941	4.9881		5.5140	5.2045	3.0627	3.0627
H14	5.0140	4.3605	3.0008	4.6232	3.3616	2.2651	1.0810	2.1644	3.4020	6.0922	5.1288	2.9163	5.5140		2.6153	4.0953	4.0953
H15	5.7514	5.7211	4.6741	4.7457	3.4009	3.3483	2.1624	1.0806	2.2893	6.7710	6.7261	5.0842	5.2045	2.6153		2.6849	2.6849
H16	4.2851	4.8366	4.3830	3.0028	2.1710	3.1258	3.0999	2.1678	1.0943	5.0958	5.9038	5.2319	3.0627	4.0953	2.6849		1.7645
H17	4.2851	4.8366	4.3830	3.0028	2.1710	3.1258	3.0999	2.1678	1.0943	5.0958	5.9038	5.2319	3.0627	4.0953	2.6849	1.7645

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.761	C1	C2	H11	119.513
C1	C4	C5	118.678	C1	C4	H13	120.294
C2	C1	C4	120.672	C2	C1	H10	119.595
C2	C3	C6	118.496	C2	C3	H12	120.519
C3	C2	H11	119.726	C3	C6	C5	120.742
C3	C6	C7	131.140	C4	C1	H10	119.732
C4	C5	C6	120.651	C4	C5	C9	130.353
C5	C4	H13	121.028	C5	C6	C7	108.118
C5	C9	C8	102.506	C5	C9	H16	111.925
C5	C9	H17	111.925	C6	C3	H12	120.985
C6	C5	C9	108.996	C6	C7	C8	109.488
C6	C7	H14	124.361	C7	C8	C9	110.892
C7	C8	H15	125.975	C8	C7	H14	126.151
C8	C9	H16	111.537	C8	C9	H17	111.537
C9	C8	H15	123.133	H16	C9	H17	107.461

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: CCSD=FULL/TZVP

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C9H8 (Indene)

using model chemistry: CCSD=FULL/TZVP

States and conformations

All results from a given calculation for C₉H₈ (Indene)